Basic information
- CAS
686-07-7- Standard SMILES
CCN(CC)C(=S)SC- InChIKey
JYRXPFCUABYLPD-UHFFFAOYSA-N- Molecular formula
- C6H13NS2
- Average molar mass
- 163.3 g/mol
- Monoisotopic mass
- 163.04894142
Names & identifiers
- Preferred name
- Methyl N,N-diethyldithiocarbamate
- IUPAC
- methyl N,N-diethylcarbamodithioate
- English name
- methyl diethyldithiocarbamate
- Molecular formula
- C6H13NS2
- Molecular weight
- 163.3
Names & synonyms
Methyl diethyldithiocarbamate686-07-7Methyl N,N-diethyldithiocarbamatediethyldithiocarbamate methyl esterHXX5LM4J4ENSC-133269DTXSID30218696Me-DTCRefChem:925731DTXCID80141187diethylthiocarbamic acid methyl estermethyl N,N-diethylcarbamodithioate
Show more names
Disulfiram Impurity 1Diethyldithiocarbamic acid methylLMethyl DiethyldithioCarbamate D10DIETHYLDITHIOCARBAMATE-METHYLESTERS-METHYL-N,N-DIETHYLDITHIOCARBAMATEDIETHYLDITHIOCARBAMICACIDMETHYLESTERS-Methyl N, N-DiethyldithiocarbaMate-d10
Diethyldithiocarbamic acid methyl estermethyl diethylcarbamodithioateCarbamodithioic acid, diethyl-, methyl esterNSC 133269Carbamodithioic acid,N,N-diethyl-, methyl esterCARBAMIC ACID, DIETHYLDITHIO-, METHYL ESTERCHEMBL1745Methyl-N,N-diethyldithiocarbamate
Database identifiers
- CAS
686-07-7- PubChem CID
- 12704
- DTXSID
DTXSID30218696- ChEMBL
CHEMBL1745- UNII
- HXX5LM4J4E
- Nikkaji
- J77.638F
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 60.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 89.1
Experimental & physicochemical properties
DrugsPharmaceuticals -> Metabolite of Disulfiram
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Boiling point
- 210 °C · 210 °C
- Density
- 1.0317 g/cm3 · 1.0317 g/cm3(Temp: 0 °C)
- storage temp.
- Refrigerator
- solubility
- Chloroform: slightly soluble,Methanol: slightly soluble
- form
- An oil
- pka
- 0.81 · 0.81±0.50(Predicted)
- color
- Light yellow to yellow
- FDA UNII
- 5 LM4J4E · HXX5LM4J4E
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P330-P302+P352-P321-P304+P340-P305+P351+P338-P332+P313-P362+P364-P337+P313-P403+P233-P405-P501
Chemistry & industry
Pharmacology
Metabolism/MetabolitesMethyl N,N-diethyldithiocarbamate has known human metabolites that include MeDDC sulfine.
MeSH Pharmacological ClassificationCompounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
Applications
UsesA metabolite of a mixed disulfide S-(N,N-diethyldithiocarbamoyl)-N-acetyl-L-cysteine (AC-DDTC), an antimutagenic mixed disulfide from disulfiram.
Upstream & downstream products
Upstream raw materials
Suppliers32 total
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
成都思天德生物科技有限公司028-83243028 19136088901 · [email protected]
湖北扬信医药科技有限公司15347293736 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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