N,N-diethyl(methylsulfanyl)carbothioamide

• ChemBase ID: 173551
• Molecular Formular: C6H13NS2
• Molecular Mass: 163.30412
• Monoisotopic Mass: 163.04894142
• SMILES: C(N(C(=S)SC)CC)C
• Canonical SMILES: CCN(C(=S)SC)CC
• InChI: InChI=1S/C6H13NS2/c1-4-7(5-2)6(8)9-3/h4-5H2,1-3H3
• InChIKey: JYRXPFCUABYLPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl(methylsulfanyl)carbothioamide
• IUPAC Traditional name: methyl diethyldithiocarbamate
• Synonyms: N,N-Diethylcarbamodithioic Acid Methyl Ester; Diethyldithiocarbamic Acid Methyl Ester; Diethyldithiocarbamate Methyl Ester; NSC 133269; Methyl Diethyldithiocarbamate

Database IDs

• CAS Number: 686-07-7
• PubChem SID: 164229461
• PubChem CID: 12704

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.39447
• LogD (pH = 7.4): 2.39447
• Log P: 2.39447
• Molar Refractivity: 49.6667 cm^3
• Polarizability: 19.464622 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Light Yellow Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M301700

A metabolite of a mixed disulfide S-(N,N-diethyldithiocarbamoyl)-N-acetyl-L-cysteine (AC-DDTC), an antimutagenic mixed disulfide from disulfiram.

REFERENCES

• Madan, A., et al.: Drug Metab. Dispos., 23, 1153 (1995)
• Lambert, D., et al.: J. Med. Chem., 48, 5059 (1995)
• Tsuboi, K., et al.: J. Biol. Chem., 280, 11082 (1995)