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 08:45:22 UTC |
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Update Date | 2021-09-26 23:03:23 UTC |
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HMDB ID | HMDB0251397 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Dimethyldithiocarbamic acid |
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Description | dimethyldithiocarbamic acid, also known as DMDC or dimethylcarbamodithioate, belongs to the class of organic compounds known as organosulfur compounds. These are organic compounds containing a carbon-sulfur bond. It is one of the simplest organic dithiocarbamate. It is a component of various pesticides and rubber chemicals in the form of its salts sodium dimethyldithiocarbamate, and potassium dimethyldithiocarbamate) as well as its complexes zinc dimethyldithiocarbamate, ferric dimethyldithiocarbamate, and nickel bis(dimethyldithiocarbamate). dimethyldithiocarbamic acid is a moderately acidic compound (based on its pKa). Oxidation gives thiram. Dimethyldithiocarbamate is the organosulfur anion with the formula (CH3)2NCS2−. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dimethyldithiocarbamic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dimethyldithiocarbamic acid 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/C3H7NS2/c1-4(2)3(5)6/h1-2H3,(H,5,6) |
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Synonyms | Value | Source |
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Dimethylcarbamodithioic acid | ChEBI | Dimethyldithiocarbamate | ChEBI | DMDC | ChEBI | N,N-Dimethyldithiocarbamate | ChEBI | N,N-Dimethyldithiocarbamic acid | ChEBI | Dimethylcarbamodithioate | Generator | Dimethyldithiocarbamic acid | Generator |
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Chemical Formula | C3H7NS2 |
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Average Molecular Weight | 121.22 |
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Monoisotopic Molecular Weight | 121.001991577 |
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IUPAC Name | dimethyl[sulfanyl(carbonothioyl)]amine |
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Traditional Name | dimethyl[sulfanyl(carbonothioyl)]amine |
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CAS Registry Number | Not Available |
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SMILES | CN(C)C(S)=S |
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InChI Identifier | InChI=1S/C3H7NS2/c1-4(2)3(5)6/h1-2H3,(H,5,6) |
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InChI Key | MZGNSEAPZQGJRB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as organosulfur compounds. These are organic compounds containing a carbon-sulfur bond. |
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Kingdom | Organic compounds |
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Super Class | Organosulfur compounds |
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Class | Not Available |
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Sub Class | Not Available |
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Direct Parent | Organosulfur compounds |
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Alternative Parents | |
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Substituents | - Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organosulfur compound
- Organonitrogen compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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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Dimethyldithiocarbamic acid,1TMS,isomer #1 | CN(C)C(=S)S[Si](C)(C)C | 1335.0 | Semi standard non polar | 33892256 | Dimethyldithiocarbamic acid,1TMS,isomer #1 | CN(C)C(=S)S[Si](C)(C)C | 1185.7 | Standard non polar | 33892256 | Dimethyldithiocarbamic acid,1TMS,isomer #1 | CN(C)C(=S)S[Si](C)(C)C | 1672.2 | Standard polar | 33892256 | Dimethyldithiocarbamic acid,1TBDMS,isomer #1 | CN(C)C(=S)S[Si](C)(C)C(C)(C)C | 1547.3 | Semi standard non polar | 33892256 | Dimethyldithiocarbamic acid,1TBDMS,isomer #1 | CN(C)C(=S)S[Si](C)(C)C(C)(C)C | 1460.3 | Standard non polar | 33892256 | Dimethyldithiocarbamic acid,1TBDMS,isomer #1 | CN(C)C(=S)S[Si](C)(C)C(C)(C)C | 1818.2 | 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 - Dimethyldithiocarbamic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-000l-9200000000-a2582d46e9e980c7161e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dimethyldithiocarbamic acid 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 - Dimethyldithiocarbamic acid 10V, Positive-QTOF | splash10-00di-1900000000-e889733d7de8c7449336 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dimethyldithiocarbamic acid 20V, Positive-QTOF | splash10-00di-2900000000-ea3ca81a848bddfd7472 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dimethyldithiocarbamic acid 40V, Positive-QTOF | splash10-00b9-9300000000-40f4da91d2da0947c5df | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dimethyldithiocarbamic acid 10V, Negative-QTOF | splash10-014i-1900000000-5b6b192ba154a6f106dd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dimethyldithiocarbamic acid 20V, Negative-QTOF | splash10-016r-8900000000-0c503ffcdad1c62dad83 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dimethyldithiocarbamic acid 40V, Negative-QTOF | splash10-0gdi-5900000000-15e7c925bba6ff416f94 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dimethyldithiocarbamic acid 10V, Positive-QTOF | splash10-00dr-7900000000-83e68ce1f487f363856f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dimethyldithiocarbamic acid 20V, Positive-QTOF | splash10-000i-9000000000-6ed729ead668a5557a15 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dimethyldithiocarbamic acid 40V, Positive-QTOF | splash10-000i-9000000000-95eb789f1dd1a2839281 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dimethyldithiocarbamic acid 10V, Negative-QTOF | splash10-014i-0900000000-1593ea25500b3e675b05 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dimethyldithiocarbamic acid 20V, Negative-QTOF | splash10-014i-0900000000-1593ea25500b3e675b05 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dimethyldithiocarbamic acid 40V, Negative-QTOF | splash10-004i-9000000000-d27308673fc4ae118494 | 2021-10-12 | Wishart Lab | View Spectrum |
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