Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 22:00:23 UTC |
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Update Date | 2021-09-26 22:52:58 UTC |
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HMDB ID | HMDB0244879 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1H-Imidazole-2-methanethiol |
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Description | 1H-Imidazole-2-methanethiol, also known as 2-mercapto-1-methylimidazole, belongs to the class of organic compounds known as imidazoles. Imidazoles are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms. Based on a literature review very few articles have been published on 1H-Imidazole-2-methanethiol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1h-imidazole-2-methanethiol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1H-Imidazole-2-methanethiol 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 | InChI=1S/C4H6N2S/c7-3-4-5-1-2-6-4/h1-2,7H,3H2,(H,5,6) |
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Synonyms | Value | Source |
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2-Mercapto-1-methylimidazole | HMDB | Mercaptomethylimidazole | HMDB |
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Chemical Formula | C4H6N2S |
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Average Molecular Weight | 114.17 |
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Monoisotopic Molecular Weight | 114.025169375 |
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IUPAC Name | (1H-imidazol-2-yl)methanethiol |
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Traditional Name | 2-mercaptomethylimidazole |
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CAS Registry Number | Not Available |
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SMILES | SCC1=NC=CN1 |
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InChI Identifier | InChI=1S/C4H6N2S/c7-3-4-5-1-2-6-4/h1-2,7H,3H2,(H,5,6) |
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InChI Key | FQXRXTUXSODUFZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as imidazoles. Imidazoles are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azoles |
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Sub Class | Imidazoles |
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Direct Parent | Imidazoles |
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Alternative Parents | |
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Substituents | - Heteroaromatic compound
- Imidazole
- Azacycle
- Alkylthiol
- Organic nitrogen compound
- Hydrocarbon derivative
- Organosulfur compound
- Organonitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | 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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1H-Imidazole-2-methanethiol,1TMS,isomer #1 | C[Si](C)(C)SCC1=NC=C[NH]1 | 1344.2 | Semi standard non polar | 33892256 | 1H-Imidazole-2-methanethiol,1TMS,isomer #1 | C[Si](C)(C)SCC1=NC=C[NH]1 | 1348.8 | Standard non polar | 33892256 | 1H-Imidazole-2-methanethiol,1TMS,isomer #1 | C[Si](C)(C)SCC1=NC=C[NH]1 | 1834.2 | Standard polar | 33892256 | 1H-Imidazole-2-methanethiol,1TMS,isomer #2 | C[Si](C)(C)N1C=CN=C1CS | 1409.6 | Semi standard non polar | 33892256 | 1H-Imidazole-2-methanethiol,1TMS,isomer #2 | C[Si](C)(C)N1C=CN=C1CS | 1279.5 | Standard non polar | 33892256 | 1H-Imidazole-2-methanethiol,1TMS,isomer #2 | C[Si](C)(C)N1C=CN=C1CS | 1690.4 | Standard polar | 33892256 | 1H-Imidazole-2-methanethiol,2TMS,isomer #1 | C[Si](C)(C)SCC1=NC=CN1[Si](C)(C)C | 1550.3 | Semi standard non polar | 33892256 | 1H-Imidazole-2-methanethiol,2TMS,isomer #1 | C[Si](C)(C)SCC1=NC=CN1[Si](C)(C)C | 1474.4 | Standard non polar | 33892256 | 1H-Imidazole-2-methanethiol,2TMS,isomer #1 | C[Si](C)(C)SCC1=NC=CN1[Si](C)(C)C | 1705.0 | Standard polar | 33892256 | 1H-Imidazole-2-methanethiol,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)SCC1=NC=C[NH]1 | 1561.5 | Semi standard non polar | 33892256 | 1H-Imidazole-2-methanethiol,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)SCC1=NC=C[NH]1 | 1593.3 | Standard non polar | 33892256 | 1H-Imidazole-2-methanethiol,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)SCC1=NC=C[NH]1 | 1994.0 | Standard polar | 33892256 | 1H-Imidazole-2-methanethiol,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C=CN=C1CS | 1612.1 | Semi standard non polar | 33892256 | 1H-Imidazole-2-methanethiol,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C=CN=C1CS | 1500.5 | Standard non polar | 33892256 | 1H-Imidazole-2-methanethiol,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C=CN=C1CS | 1801.5 | Standard polar | 33892256 | 1H-Imidazole-2-methanethiol,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)SCC1=NC=CN1[Si](C)(C)C(C)(C)C | 2021.6 | Semi standard non polar | 33892256 | 1H-Imidazole-2-methanethiol,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)SCC1=NC=CN1[Si](C)(C)C(C)(C)C | 1912.9 | Standard non polar | 33892256 | 1H-Imidazole-2-methanethiol,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)SCC1=NC=CN1[Si](C)(C)C(C)(C)C | 1913.4 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 1H-Imidazole-2-methanethiol GC-MS (Non-derivatized) - 70eV, Positive | splash10-01q9-9200000000-5814b9a605239b83b18a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1H-Imidazole-2-methanethiol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-Imidazole-2-methanethiol 10V, Positive-QTOF | splash10-014i-2900000000-20e7118d0da4f2f645f0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-Imidazole-2-methanethiol 20V, Positive-QTOF | splash10-0f89-9000000000-d69ae96843859c163487 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-Imidazole-2-methanethiol 40V, Positive-QTOF | splash10-0udi-9000000000-bd511d1fff130b2718c4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-Imidazole-2-methanethiol 10V, Negative-QTOF | splash10-03di-5900000000-23a6e11ddcd51ba44ac6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-Imidazole-2-methanethiol 20V, Negative-QTOF | splash10-001i-9000000000-ddb4176937a9fbf949cb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-Imidazole-2-methanethiol 40V, Negative-QTOF | splash10-0aor-9000000000-d6fcc030b12b56dd64d1 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum |
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