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 22:08:28 UTC |
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Update Date | 2021-09-26 22:53:12 UTC |
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HMDB ID | HMDB0245029 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-Aminothiazole |
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Description | 1,3-thiazol-2-amine, also known as 2-aminothiazole or 2-thiazolylamine, belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms. Based on a literature review a significant number of articles have been published on 1,3-thiazol-2-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-aminothiazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Aminothiazole 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/C3H4N2S/c4-3-5-1-2-6-3/h1-2H,(H2,4,5) |
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Synonyms | Value | Source |
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2-AMINOTHIAZOLE | ChEBI | 2-Thiazolamine | ChEBI | 2-Thiazolylamine | ChEBI | 4-Thiazolin-2-onimine | ChEBI | Aminothiazol | ChEBI | Aminothiazole | ChEBI | Aminothiazolum | ChEBI | Aminotiazol | ChEBI | 2-Aminothiazole mononitrate | MeSH | 2-Aminothiazole sulfate (1:1) | MeSH |
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Chemical Formula | C3H4N2S |
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Average Molecular Weight | 100.142 |
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Monoisotopic Molecular Weight | 100.009518828 |
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IUPAC Name | 2,3-dihydro-1,3-thiazol-2-imine |
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Traditional Name | abadol |
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CAS Registry Number | Not Available |
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SMILES | N=C1NC=CS1 |
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InChI Identifier | InChI=1S/C3H4N2S/c4-3-5-1-2-6-3/h1-2H,(H2,4,5) |
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InChI Key | RAIPHJJURHTUIC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, 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 | Thiazoles |
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Direct Parent | Thiazoles |
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Alternative Parents | |
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Substituents | - Heteroaromatic compound
- Thiazole
- Isothiourea
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | |
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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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2-Aminothiazole,1TMS,isomer #1 | C[Si](C)(C)N=C1[NH]C=CS1 | 1233.5 | Semi standard non polar | 33892256 | 2-Aminothiazole,1TMS,isomer #1 | C[Si](C)(C)N=C1[NH]C=CS1 | 1267.0 | Standard non polar | 33892256 | 2-Aminothiazole,1TMS,isomer #1 | C[Si](C)(C)N=C1[NH]C=CS1 | 1950.3 | Standard polar | 33892256 | 2-Aminothiazole,1TMS,isomer #2 | C[Si](C)(C)N1C=CSC1=N | 1345.6 | Semi standard non polar | 33892256 | 2-Aminothiazole,1TMS,isomer #2 | C[Si](C)(C)N1C=CSC1=N | 1393.8 | Standard non polar | 33892256 | 2-Aminothiazole,1TMS,isomer #2 | C[Si](C)(C)N1C=CSC1=N | 2059.7 | Standard polar | 33892256 | 2-Aminothiazole,2TMS,isomer #1 | C[Si](C)(C)N=C1SC=CN1[Si](C)(C)C | 1363.5 | Semi standard non polar | 33892256 | 2-Aminothiazole,2TMS,isomer #1 | C[Si](C)(C)N=C1SC=CN1[Si](C)(C)C | 1425.9 | Standard non polar | 33892256 | 2-Aminothiazole,2TMS,isomer #1 | C[Si](C)(C)N=C1SC=CN1[Si](C)(C)C | 1815.0 | Standard polar | 33892256 | 2-Aminothiazole,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N=C1[NH]C=CS1 | 1457.2 | Semi standard non polar | 33892256 | 2-Aminothiazole,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N=C1[NH]C=CS1 | 1494.0 | Standard non polar | 33892256 | 2-Aminothiazole,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N=C1[NH]C=CS1 | 2140.8 | Standard polar | 33892256 | 2-Aminothiazole,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C=CSC1=N | 1565.4 | Semi standard non polar | 33892256 | 2-Aminothiazole,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C=CSC1=N | 1562.1 | Standard non polar | 33892256 | 2-Aminothiazole,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C=CSC1=N | 2159.8 | Standard polar | 33892256 | 2-Aminothiazole,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N=C1SC=CN1[Si](C)(C)C(C)(C)C | 1816.3 | Semi standard non polar | 33892256 | 2-Aminothiazole,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N=C1SC=CN1[Si](C)(C)C(C)(C)C | 1809.5 | Standard non polar | 33892256 | 2-Aminothiazole,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N=C1SC=CN1[Si](C)(C)C(C)(C)C | 1983.3 | 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 - 2-Aminothiazole GC-MS (Non-derivatized) - 70eV, Positive | splash10-0zfr-9400000000-19c9957215c76d034943 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Aminothiazole 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 - 2-Aminothiazole 10V, Positive-QTOF | splash10-0udi-0900000000-1a80f12449d63c0cc406 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminothiazole 20V, Positive-QTOF | splash10-0udi-5900000000-581320a17edd252df31d | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminothiazole 40V, Positive-QTOF | splash10-0abc-9000000000-eedaffa43c93854bad96 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminothiazole 10V, Negative-QTOF | splash10-0002-9000000000-3c55c09a14c23297b6c3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminothiazole 20V, Negative-QTOF | splash10-052e-9000000000-486eddde9177021c88f8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminothiazole 40V, Negative-QTOF | splash10-0a4l-9000000000-8c983f2f4491e64e285a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminothiazole 10V, Positive-QTOF | splash10-0udi-1900000000-9ffded522ae573d55648 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminothiazole 20V, Positive-QTOF | splash10-0zfr-9800000000-a541387ab058fdcc72ef | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminothiazole 40V, Positive-QTOF | splash10-0a4i-9000000000-f9fe7f99d18ccfb82cb5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminothiazole 10V, Negative-QTOF | splash10-0002-9000000000-4fb17451058f92635c0b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminothiazole 20V, Negative-QTOF | splash10-0abd-9000000000-56a62718fa1b2b945de5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminothiazole 40V, Negative-QTOF | splash10-0a4i-9000000000-08484eb00687279ae7e8 | 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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