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 21:13:00 UTC |
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Update Date | 2021-09-26 22:51:28 UTC |
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HMDB ID | HMDB0244014 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1-Thiocarbamoyl-2-imidazolidinone |
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Description | 1-Thiocarbamoyl-2-imidazolidinone belongs to the class of organic compounds known as imidazolidinones. These are organic compounds containing an imidazolidinone moiety, which is an imidazolidine ring bearing a ketone. Based on a literature review a significant number of articles have been published on 1-Thiocarbamoyl-2-imidazolidinone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-thiocarbamoyl-2-imidazolidinone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Thiocarbamoyl-2-imidazolidinone 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/C4H7N3OS/c5-3(9)7-2-1-6-4(7)8/h1-2H2,(H2,5,9)(H,6,8) |
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Synonyms | Not Available |
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Chemical Formula | C4H7N3OS |
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Average Molecular Weight | 145.18 |
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Monoisotopic Molecular Weight | 145.030983031 |
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IUPAC Name | 2-oxoimidazolidine-1-carbothioamide |
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Traditional Name | 2-oxoimidazolidine-1-carbothioamide |
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CAS Registry Number | Not Available |
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SMILES | NC(=S)N1CCNC1=O |
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InChI Identifier | InChI=1S/C4H7N3OS/c5-3(9)7-2-1-6-4(7)8/h1-2H2,(H2,5,9)(H,6,8) |
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InChI Key | ILJCBKGAZSIGIH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as imidazolidinones. These are organic compounds containing an imidazolidinone moiety, which is an imidazolidine ring bearing a ketone. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azolidines |
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Sub Class | Imidazolidines |
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Direct Parent | Imidazolidinones |
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Alternative Parents | |
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Substituents | - Imidazolidinone
- Urea
- Thiourea
- Azacycle
- Organic nitrogen compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic 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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1-Thiocarbamoyl-2-imidazolidinone,1TMS,isomer #1 | C[Si](C)(C)NC(=S)N1CCNC1=O | 1868.7 | Semi standard non polar | 33892256 | 1-Thiocarbamoyl-2-imidazolidinone,1TMS,isomer #1 | C[Si](C)(C)NC(=S)N1CCNC1=O | 1691.8 | Standard non polar | 33892256 | 1-Thiocarbamoyl-2-imidazolidinone,1TMS,isomer #1 | C[Si](C)(C)NC(=S)N1CCNC1=O | 3274.4 | Standard polar | 33892256 | 1-Thiocarbamoyl-2-imidazolidinone,1TMS,isomer #2 | C[Si](C)(C)N1CCN(C(N)=S)C1=O | 1822.2 | Semi standard non polar | 33892256 | 1-Thiocarbamoyl-2-imidazolidinone,1TMS,isomer #2 | C[Si](C)(C)N1CCN(C(N)=S)C1=O | 1536.4 | Standard non polar | 33892256 | 1-Thiocarbamoyl-2-imidazolidinone,1TMS,isomer #2 | C[Si](C)(C)N1CCN(C(N)=S)C1=O | 2825.2 | Standard polar | 33892256 | 1-Thiocarbamoyl-2-imidazolidinone,2TMS,isomer #1 | C[Si](C)(C)N(C(=S)N1CCNC1=O)[Si](C)(C)C | 1968.7 | Semi standard non polar | 33892256 | 1-Thiocarbamoyl-2-imidazolidinone,2TMS,isomer #1 | C[Si](C)(C)N(C(=S)N1CCNC1=O)[Si](C)(C)C | 1845.5 | Standard non polar | 33892256 | 1-Thiocarbamoyl-2-imidazolidinone,2TMS,isomer #1 | C[Si](C)(C)N(C(=S)N1CCNC1=O)[Si](C)(C)C | 3041.9 | Standard polar | 33892256 | 1-Thiocarbamoyl-2-imidazolidinone,2TMS,isomer #2 | C[Si](C)(C)NC(=S)N1CCN([Si](C)(C)C)C1=O | 1853.6 | Semi standard non polar | 33892256 | 1-Thiocarbamoyl-2-imidazolidinone,2TMS,isomer #2 | C[Si](C)(C)NC(=S)N1CCN([Si](C)(C)C)C1=O | 1768.2 | Standard non polar | 33892256 | 1-Thiocarbamoyl-2-imidazolidinone,2TMS,isomer #2 | C[Si](C)(C)NC(=S)N1CCN([Si](C)(C)C)C1=O | 2573.5 | Standard polar | 33892256 | 1-Thiocarbamoyl-2-imidazolidinone,3TMS,isomer #1 | C[Si](C)(C)N1CCN(C(=S)N([Si](C)(C)C)[Si](C)(C)C)C1=O | 1888.3 | Semi standard non polar | 33892256 | 1-Thiocarbamoyl-2-imidazolidinone,3TMS,isomer #1 | C[Si](C)(C)N1CCN(C(=S)N([Si](C)(C)C)[Si](C)(C)C)C1=O | 1910.0 | Standard non polar | 33892256 | 1-Thiocarbamoyl-2-imidazolidinone,3TMS,isomer #1 | C[Si](C)(C)N1CCN(C(=S)N([Si](C)(C)C)[Si](C)(C)C)C1=O | 2301.8 | Standard polar | 33892256 | 1-Thiocarbamoyl-2-imidazolidinone,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(=S)N1CCNC1=O | 2091.1 | Semi standard non polar | 33892256 | 1-Thiocarbamoyl-2-imidazolidinone,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(=S)N1CCNC1=O | 1931.5 | Standard non polar | 33892256 | 1-Thiocarbamoyl-2-imidazolidinone,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(=S)N1CCNC1=O | 3251.0 | Standard polar | 33892256 | 1-Thiocarbamoyl-2-imidazolidinone,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1CCN(C(N)=S)C1=O | 2018.7 | Semi standard non polar | 33892256 | 1-Thiocarbamoyl-2-imidazolidinone,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1CCN(C(N)=S)C1=O | 1790.4 | Standard non polar | 33892256 | 1-Thiocarbamoyl-2-imidazolidinone,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1CCN(C(N)=S)C1=O | 3019.1 | Standard polar | 33892256 | 1-Thiocarbamoyl-2-imidazolidinone,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=S)N1CCNC1=O)[Si](C)(C)C(C)(C)C | 2331.5 | Semi standard non polar | 33892256 | 1-Thiocarbamoyl-2-imidazolidinone,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=S)N1CCNC1=O)[Si](C)(C)C(C)(C)C | 2298.7 | Standard non polar | 33892256 | 1-Thiocarbamoyl-2-imidazolidinone,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=S)N1CCNC1=O)[Si](C)(C)C(C)(C)C | 2966.5 | Standard polar | 33892256 | 1-Thiocarbamoyl-2-imidazolidinone,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC(=S)N1CCN([Si](C)(C)C(C)(C)C)C1=O | 2290.0 | Semi standard non polar | 33892256 | 1-Thiocarbamoyl-2-imidazolidinone,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC(=S)N1CCN([Si](C)(C)C(C)(C)C)C1=O | 2204.0 | Standard non polar | 33892256 | 1-Thiocarbamoyl-2-imidazolidinone,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC(=S)N1CCN([Si](C)(C)C(C)(C)C)C1=O | 2659.8 | Standard polar | 33892256 | 1-Thiocarbamoyl-2-imidazolidinone,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1CCN(C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=O | 2499.3 | Semi standard non polar | 33892256 | 1-Thiocarbamoyl-2-imidazolidinone,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1CCN(C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=O | 2540.3 | Standard non polar | 33892256 | 1-Thiocarbamoyl-2-imidazolidinone,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1CCN(C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=O | 2524.6 | 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 - 1-Thiocarbamoyl-2-imidazolidinone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a6r-9100000000-30743a7c0dd94c8b124a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Thiocarbamoyl-2-imidazolidinone 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 - 1-Thiocarbamoyl-2-imidazolidinone 10V, Positive-QTOF | splash10-0002-0900000000-1404d21abc62da130a7e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Thiocarbamoyl-2-imidazolidinone 20V, Positive-QTOF | splash10-004j-1900000000-f3234b2b000fada66c48 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Thiocarbamoyl-2-imidazolidinone 40V, Positive-QTOF | splash10-0a4i-9300000000-737acc8602ec9726c437 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Thiocarbamoyl-2-imidazolidinone 10V, Negative-QTOF | splash10-0006-4900000000-2677e63bda7b83ac62fd | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Thiocarbamoyl-2-imidazolidinone 20V, Negative-QTOF | splash10-0a4i-9000000000-d31a785455b89425d345 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Thiocarbamoyl-2-imidazolidinone 40V, Negative-QTOF | splash10-052f-9000000000-29f6f8a66417e719c76a | 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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