Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 14:24:41 UTC |
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Update Date | 2021-09-26 23:09:22 UTC |
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HMDB ID | HMDB0254928 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane |
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Description | MRS 2578 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 MRS 2578. 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. |
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Structure | S=C=NC1=CC(NC(=S)NCCCCNC(=S)NC2=CC=CC(=C2)N=C=S)=CC=C1 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) |
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Synonyms | Value | Source |
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N,N''-1,4-butanediylbis(n'-(3-isothiocyanatophenyl))thiourea | MeSH |
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Chemical Formula | C20H20N6S4 |
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Average Molecular Weight | 472.66 |
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Monoisotopic Molecular Weight | 472.063229364 |
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IUPAC Name | 3-(3-isothiocyanatophenyl)-1-(4-{[(3-isothiocyanatophenyl)carbamothioyl]amino}butyl)thiourea |
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Traditional Name | 3-(3-isothiocyanatophenyl)-1-(4-{[(3-isothiocyanatophenyl)carbamothioyl]amino}butyl)thiourea |
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CAS Registry Number | Not Available |
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SMILES | S=C=NC1=CC(NC(=S)NCCCCNC(=S)NC2=CC=CC(=C2)N=C=S)=CC=C1 |
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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) |
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InChI Key | QOHNRGHTJPFMSL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | N-phenylthioureas |
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Direct Parent | N-phenylthioureas |
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Alternative Parents | |
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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
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Not Available | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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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 |
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