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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:24:41 UTC

Update Date

2021-09-26 23:09:22 UTC

HMDB ID

HMDB0254928

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane

Description

1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane belongs to the class of organic compounds known as n-phenylthioureas. N-phenylthioureas are compounds containing a N-phenylthiourea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a thiourea group. Based on a literature review very few articles have been published on 1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,4-di[3-(3-isothiocyanatophenyl)thioureido]butane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112116242D          

 30 31  0  0  0  0            999 V2000
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  2  0  0  0  0
  3 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  2  0  0  0  0
M  END

HMDB0254928
     RDKit          3D
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane
 50 51  0  0  0  0  0  0  0  0999 V2000
    8.3006    3.2116    0.2384 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9392    1.9250    1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1435    0.7602    1.6719 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3109   -0.2838    1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7758   -1.5812    1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9900   -2.6174    0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7137   -2.3693    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2385   -1.0957    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795   -0.7808   -0.3921 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178   -1.4856   -1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539   -2.8819   -1.9676 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9516   -0.9399   -1.7149 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865    0.3017   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599    0.6906   -1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525    2.0023   -1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539    1.9718    0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039    1.0029    0.7914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204    1.1697    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3797    2.4833   -0.3161 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235    0.2234    0.9778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2120    0.2468    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0042    1.3475    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3961    1.2652    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0230    0.0416    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2576   -1.0777    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9543   -2.3307    0.7299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9118   -2.5558   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1480   -2.5885   -1.1359 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9109   -0.9800    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0773   -0.0924    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7415   -1.8353    1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3196   -3.6448    0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1320   -3.2023   -0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866    0.1556   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3849   -1.4596   -2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467    1.1041   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601    0.2591   -0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778    0.8729   -2.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046   -0.0868   -1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822    2.8018   -1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997    2.2039   -1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916    2.9935    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214    1.7551    0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138    0.1523    1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126   -0.6153    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5562    2.3386    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9429    2.2044    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0967   -0.0309    0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3296   -1.8652    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7078    0.9160    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  2  0
 25 29  2  0
  8 30  2  0
 30  4  1  0
 29 21  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 20 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 29 49  1  0
 30 50  1  0
M  END


  Mrv1652309112116242D          

 30 31  0  0  0  0            999 V2000
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  2  0  0  0  0
  3 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254928

> <DATABASE_NAME>
hmdb

> <SMILES>
S=C=NC1=CC(NC(=S)NCCCCNC(=S)NC2=CC=CC(=C2)N=C=S)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N6S4/c27-13-23-15-5-3-7-17(11-15)25-19(29)21-9-1-2-10-22-20(30)26-18-8-4-6-16(12-18)24-14-28/h3-8,11-12H,1-2,9-10H2,(H2,21,25,29)(H2,22,26,30)

> <INCHI_KEY>
QOHNRGHTJPFMSL-UHFFFAOYSA-N

> <FORMULA>
C20H20N6S4

> <MOLECULAR_WEIGHT>
472.66

> <EXACT_MASS>
472.063229364

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
50.49197798045246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3-isothiocyanatophenyl)-1-(4-{[(3-isothiocyanatophenyl)carbamothioyl]amino}butyl)thiourea

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
6.431360519999998

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.742591920617205

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.140549231760584

> <JCHEM_PKA_STRONGEST_BASIC>
0.22908762661014925

> <JCHEM_POLAR_SURFACE_AREA>
72.84

> <JCHEM_REFRACTIVITY>
146.6374

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3-isothiocyanatophenyl)-1-(4-{[(3-isothiocyanatophenyl)carbamothioyl]amino}butyl)thiourea

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254928
     RDKit          3D
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane
 50 51  0  0  0  0  0  0  0  0999 V2000
    8.3006    3.2116    0.2384 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9392    1.9250    1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1435    0.7602    1.6719 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3109   -0.2838    1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7758   -1.5812    1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9900   -2.6174    0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7137   -2.3693    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2385   -1.0957    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795   -0.7808   -0.3921 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178   -1.4856   -1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539   -2.8819   -1.9676 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9516   -0.9399   -1.7149 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865    0.3017   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599    0.6906   -1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525    2.0023   -1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539    1.9718    0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039    1.0029    0.7914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204    1.1697    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3797    2.4833   -0.3161 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235    0.2234    0.9778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2120    0.2468    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0042    1.3475    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3961    1.2652    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0230    0.0416    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2576   -1.0777    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9543   -2.3307    0.7299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9118   -2.5558   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1480   -2.5885   -1.1359 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9109   -0.9800    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0773   -0.0924    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7415   -1.8353    1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3196   -3.6448    0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1320   -3.2023   -0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866    0.1556   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3849   -1.4596   -2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467    1.1041   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601    0.2591   -0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778    0.8729   -2.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046   -0.0868   -1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822    2.8018   -1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997    2.2039   -1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916    2.9935    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214    1.7551    0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138    0.1523    1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126   -0.6153    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5562    2.3386    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9429    2.2044    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0967   -0.0309    0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3296   -1.8652    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7078    0.9160    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  2  0
 25 29  2  0
  8 30  2  0
 30  4  1  0
 29 21  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 20 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 29 49  1  0
 30 50  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336 -13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002 -10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668 -13.090   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -5.335 -10.780   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0      -4.001 -13.090   0.000  0.00  0.00           S+0
HETATM   10  N   UNK     0      -2.667 -10.780   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       4.001 -11.550   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   17  S   UNK     0       5.335  -9.240   0.000  0.00  0.00           S+0
HETATM   18  N   UNK     0       6.668 -11.550   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669 -10.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      12.003 -11.550   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      13.337 -10.780   0.000  0.00  0.00           C+0
HETATM   27  S   UNK     0      14.670 -10.010   0.000  0.00  0.00           S+0
HETATM   28  N   UNK     0     -10.669 -10.780   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   30  S   UNK     0     -13.337 -12.320   0.000  0.00  0.00           S+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   28                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28    3   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0254928
HETATM    1  S1  UNL     1       8.301   3.212   0.238  1.00  0.00           S  
HETATM    2  C1  UNL     1       7.939   1.925   1.178  1.00  0.00           C  
HETATM    3  N1  UNL     1       8.144   0.760   1.672  1.00  0.00           N  
HETATM    4  C2  UNL     1       7.311  -0.284   1.192  1.00  0.00           C  
HETATM    5  C3  UNL     1       7.776  -1.581   1.277  1.00  0.00           C  
HETATM    6  C4  UNL     1       6.990  -2.617   0.821  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.714  -2.369   0.266  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.238  -1.096   0.174  1.00  0.00           C  
HETATM    9  N2  UNL     1       3.980  -0.781  -0.392  1.00  0.00           N  
HETATM   10  C7  UNL     1       3.218  -1.486  -1.319  1.00  0.00           C  
HETATM   11  S2  UNL     1       3.754  -2.882  -1.968  1.00  0.00           S  
HETATM   12  N3  UNL     1       1.952  -0.940  -1.715  1.00  0.00           N  
HETATM   13  C8  UNL     1       1.487   0.302  -1.161  1.00  0.00           C  
HETATM   14  C9  UNL     1       0.160   0.691  -1.726  1.00  0.00           C  
HETATM   15  C10 UNL     1      -0.353   2.002  -1.156  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.554   1.972   0.324  1.00  0.00           C  
HETATM   17  N4  UNL     1      -1.504   1.003   0.791  1.00  0.00           N  
HETATM   18  C12 UNL     1      -2.920   1.170   0.528  1.00  0.00           C  
HETATM   19  S3  UNL     1      -3.380   2.483  -0.316  1.00  0.00           S  
HETATM   20  N5  UNL     1      -3.823   0.223   0.978  1.00  0.00           N  
HETATM   21  C13 UNL     1      -5.212   0.247   0.820  1.00  0.00           C  
HETATM   22  C14 UNL     1      -6.004   1.348   0.599  1.00  0.00           C  
HETATM   23  C15 UNL     1      -7.396   1.265   0.423  1.00  0.00           C  
HETATM   24  C16 UNL     1      -8.023   0.042   0.470  1.00  0.00           C  
HETATM   25  C17 UNL     1      -7.258  -1.078   0.690  1.00  0.00           C  
HETATM   26  N6  UNL     1      -7.954  -2.331   0.730  1.00  0.00           N  
HETATM   27  C18 UNL     1      -8.912  -2.556  -0.097  1.00  0.00           C  
HETATM   28  S4  UNL     1     -10.148  -2.588  -1.136  1.00  0.00           S  
HETATM   29  C19 UNL     1      -5.911  -0.980   0.858  1.00  0.00           C  
HETATM   30  C20 UNL     1       6.077  -0.092   0.652  1.00  0.00           C  
HETATM   31  H1  UNL     1       8.742  -1.835   1.691  1.00  0.00           H  
HETATM   32  H2  UNL     1       7.320  -3.645   0.871  1.00  0.00           H  
HETATM   33  H3  UNL     1       5.132  -3.202  -0.060  1.00  0.00           H  
HETATM   34  H4  UNL     1       3.587   0.156  -0.015  1.00  0.00           H  
HETATM   35  H5  UNL     1       1.385  -1.460  -2.405  1.00  0.00           H  
HETATM   36  H6  UNL     1       2.247   1.104  -1.377  1.00  0.00           H  
HETATM   37  H7  UNL     1       1.460   0.259  -0.037  1.00  0.00           H  
HETATM   38  H8  UNL     1       0.278   0.873  -2.826  1.00  0.00           H  
HETATM   39  H9  UNL     1      -0.605  -0.087  -1.598  1.00  0.00           H  
HETATM   40  H10 UNL     1       0.382   2.802  -1.416  1.00  0.00           H  
HETATM   41  H11 UNL     1      -1.300   2.204  -1.658  1.00  0.00           H  
HETATM   42  H12 UNL     1      -0.892   2.994   0.651  1.00  0.00           H  
HETATM   43  H13 UNL     1       0.421   1.755   0.842  1.00  0.00           H  
HETATM   44  H14 UNL     1      -1.214   0.152   1.331  1.00  0.00           H  
HETATM   45  H15 UNL     1      -3.413  -0.615   1.506  1.00  0.00           H  
HETATM   46  H16 UNL     1      -5.556   2.339   0.575  1.00  0.00           H  
HETATM   47  H17 UNL     1      -7.943   2.204   0.251  1.00  0.00           H  
HETATM   48  H18 UNL     1      -9.097  -0.031   0.333  1.00  0.00           H  
HETATM   49  H19 UNL     1      -5.330  -1.865   1.029  1.00  0.00           H  
HETATM   50  H20 UNL     1       5.708   0.916   0.581  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3
CONECT    3    4
CONECT    4    5    5   30
CONECT    5    6   31
CONECT    6    7    7   32
CONECT    7    8   33
CONECT    8    9   30   30
CONECT    9   10   34
CONECT   10   11   11   12
CONECT   12   13   35
CONECT   13   14   36   37
CONECT   14   15   38   39
CONECT   15   16   40   41
CONECT   16   17   42   43
CONECT   17   18   44
CONECT   18   19   19   20
CONECT   20   21   45
CONECT   21   22   22   29
CONECT   22   23   46
CONECT   23   24   24   47
CONECT   24   25   48
CONECT   25   26   29   29
CONECT   26   27   27
CONECT   27   28   28
CONECT   29   49
CONECT   30   50
END

HMDB0254928
     RDKit          3D
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane
 50 51  0  0  0  0  0  0  0  0999 V2000
    8.3006    3.2116    0.2384 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9392    1.9250    1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1435    0.7602    1.6719 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3109   -0.2838    1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7758   -1.5812    1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9900   -2.6174    0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7137   -2.3693    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2385   -1.0957    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795   -0.7808   -0.3921 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178   -1.4856   -1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539   -2.8819   -1.9676 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9516   -0.9399   -1.7149 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865    0.3017   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599    0.6906   -1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525    2.0023   -1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539    1.9718    0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039    1.0029    0.7914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204    1.1697    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3797    2.4833   -0.3161 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235    0.2234    0.9778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2120    0.2468    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0042    1.3475    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3961    1.2652    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0230    0.0416    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2576   -1.0777    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9543   -2.3307    0.7299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9118   -2.5558   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1480   -2.5885   -1.1359 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9109   -0.9800    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0773   -0.0924    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7415   -1.8353    1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3196   -3.6448    0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1320   -3.2023   -0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866    0.1556   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3849   -1.4596   -2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467    1.1041   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601    0.2591   -0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778    0.8729   -2.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046   -0.0868   -1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822    2.8018   -1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997    2.2039   -1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916    2.9935    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214    1.7551    0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138    0.1523    1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126   -0.6153    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5562    2.3386    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9429    2.2044    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0967   -0.0309    0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3296   -1.8652    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7078    0.9160    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  2  0
 25 29  2  0
  8 30  2  0
 30  4  1  0
 29 21  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 20 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 29 49  1  0
 30 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N,N''-1,4-butanediylbis(n'-(3-isothiocyanatophenyl))thiourea	HMDB

Chemical Formula

C₂₀H₂₀N₆S₄

Average Molecular Weight

472.66

Monoisotopic Molecular Weight

472.063229364

IUPAC Name

3-(3-isothiocyanatophenyl)-1-(4-{[(3-isothiocyanatophenyl)carbamothioyl]amino}butyl)thiourea

Traditional Name

3-(3-isothiocyanatophenyl)-1-(4-{[(3-isothiocyanatophenyl)carbamothioyl]amino}butyl)thiourea

CAS Registry Number

Not Available

SMILES

S=C=NC1=CC(NC(=S)NCCCCNC(=S)NC2=CC=CC(=C2)N=C=S)=CC=C1

InChI Identifier

InChI=1S/C20H20N6S4/c27-13-23-15-5-3-7-17(11-15)25-19(29)21-9-1-2-10-22-20(30)26-18-8-4-6-16(12-18)24-14-28/h3-8,11-12H,1-2,9-10H2,(H2,21,25,29)(H2,22,26,30)

InChI Key

QOHNRGHTJPFMSL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-phenylthioureas. N-phenylthioureas are compounds containing a N-phenylthiourea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a thiourea group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

N-phenylthioureas

Direct Parent

N-phenylthioureas

Alternative Parents

Substituents

N-phenylthiourea
Thiourea
Isothiocyanate
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.39	ALOGPS
logP	6.43	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	13.14	ChemAxon
pKa (Strongest Basic)	0.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	72.84 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	146.64 m³·mol⁻¹	ChemAxon
Polarizability	50.49 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	200.489	30932474
DeepCCS	[M-H]-	197.938	30932474
DeepCCS	[M-2H]-	232.498	30932474
DeepCCS	[M+Na]+	208.251	30932474
AllCCS	[M+H]+	202.5	32859911
AllCCS	[M+H-H2O]+	200.6	32859911
AllCCS	[M+NH4]+	204.2	32859911
AllCCS	[M+Na]+	204.6	32859911
AllCCS	[M-H]-	196.7	32859911
AllCCS	[M+Na-2H]-	197.3	32859911
AllCCS	[M+HCOO]-	198.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	13.7793 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.1 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2561.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	353.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	148.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	191.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	125.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	606.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1213.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	95.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1223.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	502.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1935.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	521.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	511.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	369.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	161.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	79.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane	S=C=NC1=CC(NC(=S)NCCCCNC(=S)NC2=CC=CC(=C2)N=C=S)=CC=C1	7124.5	Standard polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane	S=C=NC1=CC(NC(=S)NCCCCNC(=S)NC2=CC=CC(=C2)N=C=S)=CC=C1	3577.0	Standard non polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane	S=C=NC1=CC(NC(=S)NCCCCNC(=S)NC2=CC=CC(=C2)N=C=S)=CC=C1	5226.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,1TMS,isomer #1	C[Si](C)(C)N(C(=S)NCCCCNC(=S)NC1=CC=CC(N=C=S)=C1)C1=CC=CC(N=C=S)=C1	4921.9	Semi standard non polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,1TMS,isomer #1	C[Si](C)(C)N(C(=S)NCCCCNC(=S)NC1=CC=CC(N=C=S)=C1)C1=CC=CC(N=C=S)=C1	4350.8	Standard non polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,1TMS,isomer #1	C[Si](C)(C)N(C(=S)NCCCCNC(=S)NC1=CC=CC(N=C=S)=C1)C1=CC=CC(N=C=S)=C1	7331.9	Standard polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,1TMS,isomer #2	C[Si](C)(C)N(CCCCNC(=S)NC1=CC=CC(N=C=S)=C1)C(=S)NC1=CC=CC(N=C=S)=C1	5014.8	Semi standard non polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,1TMS,isomer #2	C[Si](C)(C)N(CCCCNC(=S)NC1=CC=CC(N=C=S)=C1)C(=S)NC1=CC=CC(N=C=S)=C1	4418.5	Standard non polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,1TMS,isomer #2	C[Si](C)(C)N(CCCCNC(=S)NC1=CC=CC(N=C=S)=C1)C(=S)NC1=CC=CC(N=C=S)=C1	7458.0	Standard polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,2TMS,isomer #1	C[Si](C)(C)N(CCCCNC(=S)NC1=CC=CC(N=C=S)=C1)C(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C	4843.2	Semi standard non polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,2TMS,isomer #1	C[Si](C)(C)N(CCCCNC(=S)NC1=CC=CC(N=C=S)=C1)C(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C	4284.9	Standard non polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,2TMS,isomer #1	C[Si](C)(C)N(CCCCNC(=S)NC1=CC=CC(N=C=S)=C1)C(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C	6913.3	Standard polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,2TMS,isomer #2	C[Si](C)(C)N(CCCCNC(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C)C(=S)NC1=CC=CC(N=C=S)=C1	4749.6	Semi standard non polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,2TMS,isomer #2	C[Si](C)(C)N(CCCCNC(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C)C(=S)NC1=CC=CC(N=C=S)=C1	4404.0	Standard non polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,2TMS,isomer #2	C[Si](C)(C)N(CCCCNC(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C)C(=S)NC1=CC=CC(N=C=S)=C1	6900.4	Standard polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,2TMS,isomer #3	C[Si](C)(C)N(C(=S)NCCCCNC(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C)C1=CC=CC(N=C=S)=C1	4559.8	Semi standard non polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,2TMS,isomer #3	C[Si](C)(C)N(C(=S)NCCCCNC(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C)C1=CC=CC(N=C=S)=C1	4332.4	Standard non polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,2TMS,isomer #3	C[Si](C)(C)N(C(=S)NCCCCNC(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C)C1=CC=CC(N=C=S)=C1	6770.6	Standard polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,2TMS,isomer #4	C[Si](C)(C)N(CCCCN(C(=S)NC1=CC=CC(N=C=S)=C1)[Si](C)(C)C)C(=S)NC1=CC=CC(N=C=S)=C1	4932.1	Semi standard non polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,2TMS,isomer #4	C[Si](C)(C)N(CCCCN(C(=S)NC1=CC=CC(N=C=S)=C1)[Si](C)(C)C)C(=S)NC1=CC=CC(N=C=S)=C1	4494.6	Standard non polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,2TMS,isomer #4	C[Si](C)(C)N(CCCCN(C(=S)NC1=CC=CC(N=C=S)=C1)[Si](C)(C)C)C(=S)NC1=CC=CC(N=C=S)=C1	7019.1	Standard polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,3TMS,isomer #1	C[Si](C)(C)N(CCCCN(C(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C)[Si](C)(C)C)C(=S)NC1=CC=CC(N=C=S)=C1	4699.5	Semi standard non polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,3TMS,isomer #1	C[Si](C)(C)N(CCCCN(C(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C)[Si](C)(C)C)C(=S)NC1=CC=CC(N=C=S)=C1	4310.5	Standard non polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,3TMS,isomer #1	C[Si](C)(C)N(CCCCN(C(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C)[Si](C)(C)C)C(=S)NC1=CC=CC(N=C=S)=C1	6490.6	Standard polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,3TMS,isomer #2	C[Si](C)(C)N(CCCCNC(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C)C(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C	4478.7	Semi standard non polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,3TMS,isomer #2	C[Si](C)(C)N(CCCCNC(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C)C(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C	4220.1	Standard non polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,3TMS,isomer #2	C[Si](C)(C)N(CCCCNC(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C)C(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C	6338.4	Standard polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,4TMS,isomer #1	C[Si](C)(C)N(CCCCN(C(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C)[Si](C)(C)C)C(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C	4436.9	Semi standard non polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,4TMS,isomer #1	C[Si](C)(C)N(CCCCN(C(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C)[Si](C)(C)C)C(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C	4112.8	Standard non polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,4TMS,isomer #1	C[Si](C)(C)N(CCCCN(C(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C)[Si](C)(C)C)C(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C	5867.9	Standard polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=S)NCCCCNC(=S)NC1=CC=CC(N=C=S)=C1)C1=CC=CC(N=C=S)=C1	5155.4	Semi standard non polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=S)NCCCCNC(=S)NC1=CC=CC(N=C=S)=C1)C1=CC=CC(N=C=S)=C1	4564.8	Standard non polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=S)NCCCCNC(=S)NC1=CC=CC(N=C=S)=C1)C1=CC=CC(N=C=S)=C1	7144.8	Standard polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCNC(=S)NC1=CC=CC(N=C=S)=C1)C(=S)NC1=CC=CC(N=C=S)=C1	5253.2	Semi standard non polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCNC(=S)NC1=CC=CC(N=C=S)=C1)C(=S)NC1=CC=CC(N=C=S)=C1	4626.3	Standard non polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCNC(=S)NC1=CC=CC(N=C=S)=C1)C(=S)NC1=CC=CC(N=C=S)=C1	7280.4	Standard polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCNC(=S)NC1=CC=CC(N=C=S)=C1)C(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C(C)(C)C	5216.6	Semi standard non polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCNC(=S)NC1=CC=CC(N=C=S)=C1)C(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C(C)(C)C	4653.3	Standard non polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCNC(=S)NC1=CC=CC(N=C=S)=C1)C(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C(C)(C)C	6690.5	Standard polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCNC(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C(C)(C)C)C(=S)NC1=CC=CC(N=C=S)=C1	5147.0	Semi standard non polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCNC(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C(C)(C)C)C(=S)NC1=CC=CC(N=C=S)=C1	4744.4	Standard non polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCNC(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C(C)(C)C)C(=S)NC1=CC=CC(N=C=S)=C1	6686.2	Standard polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=S)NCCCCNC(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C(C)(C)C)C1=CC=CC(N=C=S)=C1	4975.4	Semi standard non polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=S)NCCCCNC(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C(C)(C)C)C1=CC=CC(N=C=S)=C1	4665.9	Standard non polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=S)NCCCCNC(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C(C)(C)C)C1=CC=CC(N=C=S)=C1	6535.6	Standard polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCCN(C(=S)NC1=CC=CC(N=C=S)=C1)[Si](C)(C)C(C)(C)C)C(=S)NC1=CC=CC(N=C=S)=C1	5341.2	Semi standard non polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCCN(C(=S)NC1=CC=CC(N=C=S)=C1)[Si](C)(C)C(C)(C)C)C(=S)NC1=CC=CC(N=C=S)=C1	4824.2	Standard non polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCCN(C(=S)NC1=CC=CC(N=C=S)=C1)[Si](C)(C)C(C)(C)C)C(=S)NC1=CC=CC(N=C=S)=C1	6831.7	Standard polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCN(C(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=S)NC1=CC=CC(N=C=S)=C1	5226.3	Semi standard non polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCN(C(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=S)NC1=CC=CC(N=C=S)=C1	4779.6	Standard non polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCN(C(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=S)NC1=CC=CC(N=C=S)=C1	6232.3	Standard polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCNC(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C(C)(C)C)C(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C(C)(C)C	5036.3	Semi standard non polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCNC(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C(C)(C)C)C(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C(C)(C)C	4686.6	Standard non polar	33892256
1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCNC(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C(C)(C)C)C(=S)N(C1=CC=CC(N=C=S)=C1)[Si](C)(C)C(C)(C)C	6076.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-2790000000-c91b1193b069c6b15ec8	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17237997

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16078986

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane (HMDB0254928)

MOL for HMDB0254928 (1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane)

3D MOL for HMDB0254928 (1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane)

3D SDF for HMDB0254928 (1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane)

3D-SDF for HMDB0254928 (1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane)

PDB for HMDB0254928 (1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane)

3D PDB for HMDB0254928 (1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane)

SMILES for HMDB0254928 (1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane)

INCHI for HMDB0254928 (1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane)

Structure for HMDB0254928 (1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane)

3D Structure for HMDB0254928 (1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra