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 22:02:30 UTC |
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Update Date | 2021-09-26 22:53:02 UTC |
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HMDB ID | HMDB0244919 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Carbamimidothioic acid, 2-(dimethylamino)ethyl ester |
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Description | Carbamimidothioic acid, 2-(dimethylamino)ethyl ester, also known as 2-(S-dimethylaminoethyl)isothiourea or SK and F 91487, belongs to the class of organic compounds known as isothioureas. These are organic compounds containing the isothiourea group, with the general structure R1SC(=NR2)N(R3)R4 (R1,R2,R3,R4=H, alkyl, aryl). Based on a literature review very few articles have been published on Carbamimidothioic acid, 2-(dimethylamino)ethyl ester. This compound has been identified in human blood as reported by (PMID: 31557052 ). Carbamimidothioic acid, 2-(dimethylamino)ethyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Carbamimidothioic acid, 2-(dimethylamino)ethyl ester 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/C5H13N3S/c1-8(2)3-4-9-5(6)7/h3-4H2,1-2H3,(H3,6,7) |
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Synonyms | Value | Source |
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Carbamimidothioate, 2-(dimethylamino)ethyl ester | Generator | 2-(S-Dimethylaminoethyl)isothiourea | HMDB | S-(2-(Diethylamino)-ethyl)-isothiouronium HCL | HMDB | SK And F 91487 | HMDB | SK And F-91487 | HMDB | Nordimaprit dihydrochloride | HMDB | Persulfate bleach accelerator | HMDB |
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Chemical Formula | C5H13N3S |
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Average Molecular Weight | 147.24 |
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Monoisotopic Molecular Weight | 147.083018605 |
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IUPAC Name | [2-(carbamimidoylsulfanyl)ethyl]dimethylamine |
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Traditional Name | [2-(carbamimidoylsulfanyl)ethyl]dimethylamine |
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CAS Registry Number | Not Available |
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SMILES | CN(C)CCSC(N)=N |
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InChI Identifier | InChI=1S/C5H13N3S/c1-8(2)3-4-9-5(6)7/h3-4H2,1-2H3,(H3,6,7) |
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InChI Key | MUYRPUKYVOXLSN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as isothioureas. These are organic compounds containing the isothiourea group, with the general structure R1SC(=NR2)N(R3)R4 (R1,R2,R3,R4=H, alkyl, aryl). |
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Kingdom | Organic compounds |
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Super Class | Organosulfur compounds |
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Class | Isothioureas |
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Sub Class | Not Available |
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Direct Parent | Isothioureas |
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Alternative Parents | |
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Substituents | - Tertiary aliphatic amine
- Tertiary amine
- Isothiourea
- Sulfenyl compound
- Carboximidamide
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Imine
- Amine
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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Carbamimidothioic acid, 2-(dimethylamino)ethyl ester | CN(C)CCSC(N)=N | 2109.6 | Standard polar | 33892256 | Carbamimidothioic acid, 2-(dimethylamino)ethyl ester | CN(C)CCSC(N)=N | 1244.0 | Standard non polar | 33892256 | Carbamimidothioic acid, 2-(dimethylamino)ethyl ester | CN(C)CCSC(N)=N | 1450.9 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Carbamimidothioic acid, 2-(dimethylamino)ethyl ester,1TMS,isomer #1 | CN(C)CCSC(=N)N[Si](C)(C)C | 1659.9 | Semi standard non polar | 33892256 | Carbamimidothioic acid, 2-(dimethylamino)ethyl ester,1TMS,isomer #1 | CN(C)CCSC(=N)N[Si](C)(C)C | 1404.8 | Standard non polar | 33892256 | Carbamimidothioic acid, 2-(dimethylamino)ethyl ester,1TMS,isomer #1 | CN(C)CCSC(=N)N[Si](C)(C)C | 2538.2 | Standard polar | 33892256 | Carbamimidothioic acid, 2-(dimethylamino)ethyl ester,1TMS,isomer #2 | CN(C)CCSC(N)=N[Si](C)(C)C | 1603.8 | Semi standard non polar | 33892256 | Carbamimidothioic acid, 2-(dimethylamino)ethyl ester,1TMS,isomer #2 | CN(C)CCSC(N)=N[Si](C)(C)C | 1324.9 | Standard non polar | 33892256 | Carbamimidothioic acid, 2-(dimethylamino)ethyl ester,1TMS,isomer #2 | CN(C)CCSC(N)=N[Si](C)(C)C | 2452.3 | Standard polar | 33892256 | Carbamimidothioic acid, 2-(dimethylamino)ethyl ester,2TMS,isomer #1 | CN(C)CCSC(=N[Si](C)(C)C)N[Si](C)(C)C | 1670.7 | Semi standard non polar | 33892256 | Carbamimidothioic acid, 2-(dimethylamino)ethyl ester,2TMS,isomer #1 | CN(C)CCSC(=N[Si](C)(C)C)N[Si](C)(C)C | 1372.7 | Standard non polar | 33892256 | Carbamimidothioic acid, 2-(dimethylamino)ethyl ester,2TMS,isomer #1 | CN(C)CCSC(=N[Si](C)(C)C)N[Si](C)(C)C | 2211.9 | Standard polar | 33892256 | Carbamimidothioic acid, 2-(dimethylamino)ethyl ester,2TMS,isomer #2 | CN(C)CCSC(=N)N([Si](C)(C)C)[Si](C)(C)C | 1683.8 | Semi standard non polar | 33892256 | Carbamimidothioic acid, 2-(dimethylamino)ethyl ester,2TMS,isomer #2 | CN(C)CCSC(=N)N([Si](C)(C)C)[Si](C)(C)C | 1600.8 | Standard non polar | 33892256 | Carbamimidothioic acid, 2-(dimethylamino)ethyl ester,2TMS,isomer #2 | CN(C)CCSC(=N)N([Si](C)(C)C)[Si](C)(C)C | 2192.9 | Standard polar | 33892256 | Carbamimidothioic acid, 2-(dimethylamino)ethyl ester,3TMS,isomer #1 | CN(C)CCSC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1706.1 | Semi standard non polar | 33892256 | Carbamimidothioic acid, 2-(dimethylamino)ethyl ester,3TMS,isomer #1 | CN(C)CCSC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1539.8 | Standard non polar | 33892256 | Carbamimidothioic acid, 2-(dimethylamino)ethyl ester,3TMS,isomer #1 | CN(C)CCSC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1892.2 | Standard polar | 33892256 | Carbamimidothioic acid, 2-(dimethylamino)ethyl ester,1TBDMS,isomer #1 | CN(C)CCSC(=N)N[Si](C)(C)C(C)(C)C | 1901.6 | Semi standard non polar | 33892256 | Carbamimidothioic acid, 2-(dimethylamino)ethyl ester,1TBDMS,isomer #1 | CN(C)CCSC(=N)N[Si](C)(C)C(C)(C)C | 1611.1 | Standard non polar | 33892256 | Carbamimidothioic acid, 2-(dimethylamino)ethyl ester,1TBDMS,isomer #1 | CN(C)CCSC(=N)N[Si](C)(C)C(C)(C)C | 2507.7 | Standard polar | 33892256 | Carbamimidothioic acid, 2-(dimethylamino)ethyl ester,1TBDMS,isomer #2 | CN(C)CCSC(N)=N[Si](C)(C)C(C)(C)C | 1825.8 | Semi standard non polar | 33892256 | Carbamimidothioic acid, 2-(dimethylamino)ethyl ester,1TBDMS,isomer #2 | CN(C)CCSC(N)=N[Si](C)(C)C(C)(C)C | 1502.7 | Standard non polar | 33892256 | Carbamimidothioic acid, 2-(dimethylamino)ethyl ester,1TBDMS,isomer #2 | CN(C)CCSC(N)=N[Si](C)(C)C(C)(C)C | 2567.6 | Standard polar | 33892256 | Carbamimidothioic acid, 2-(dimethylamino)ethyl ester,2TBDMS,isomer #1 | CN(C)CCSC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C | 2099.4 | Semi standard non polar | 33892256 | Carbamimidothioic acid, 2-(dimethylamino)ethyl ester,2TBDMS,isomer #1 | CN(C)CCSC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C | 1734.7 | Standard non polar | 33892256 | Carbamimidothioic acid, 2-(dimethylamino)ethyl ester,2TBDMS,isomer #1 | CN(C)CCSC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C | 2268.0 | Standard polar | 33892256 | Carbamimidothioic acid, 2-(dimethylamino)ethyl ester,2TBDMS,isomer #2 | CN(C)CCSC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2097.1 | Semi standard non polar | 33892256 | Carbamimidothioic acid, 2-(dimethylamino)ethyl ester,2TBDMS,isomer #2 | CN(C)CCSC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1975.0 | Standard non polar | 33892256 | Carbamimidothioic acid, 2-(dimethylamino)ethyl ester,2TBDMS,isomer #2 | CN(C)CCSC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2312.3 | Standard polar | 33892256 | Carbamimidothioic acid, 2-(dimethylamino)ethyl ester,3TBDMS,isomer #1 | CN(C)CCSC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2364.4 | Semi standard non polar | 33892256 | Carbamimidothioic acid, 2-(dimethylamino)ethyl ester,3TBDMS,isomer #1 | CN(C)CCSC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2033.7 | Standard non polar | 33892256 | Carbamimidothioic acid, 2-(dimethylamino)ethyl ester,3TBDMS,isomer #1 | CN(C)CCSC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2174.8 | Standard polar | 33892256 |
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Spectra |
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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 - Carbamimidothioic acid, 2-(dimethylamino)ethyl ester GC-MS (Non-derivatized) - 70eV, Positive | splash10-052f-9200000000-f626f412fd04287906eb | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Carbamimidothioic acid, 2-(dimethylamino)ethyl ester 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 - Carbamimidothioic acid, 2-(dimethylamino)ethyl ester 10V, Positive-QTOF | splash10-00fs-9500000000-2cdd427ea304f9c5dc05 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carbamimidothioic acid, 2-(dimethylamino)ethyl ester 20V, Positive-QTOF | splash10-00di-9000000000-6b58ca2ff1222e52174b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carbamimidothioic acid, 2-(dimethylamino)ethyl ester 40V, Positive-QTOF | splash10-05fu-9000000000-3b9bcfd9db4f090e858d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carbamimidothioic acid, 2-(dimethylamino)ethyl ester 10V, Negative-QTOF | splash10-054p-9400000000-0ab9dce1ee41974c2e9f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carbamimidothioic acid, 2-(dimethylamino)ethyl ester 20V, Negative-QTOF | splash10-0a4i-9000000000-4fbd7d0715d2d9269a38 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carbamimidothioic acid, 2-(dimethylamino)ethyl ester 40V, Negative-QTOF | splash10-0a4i-9000000000-85bbc93f17c92a4d453b | 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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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 76926 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 85296 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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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 ]
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