N,N-diethyl-1-methanesulfinylmethanethioamide

• ChemBase ID: 173553
• Molecular Formular: C6H13NOS2
• Molecular Mass: 179.30352
• Monoisotopic Mass: 179.04385604
• SMILES: C(N(C(=S)S(=O)C)CC)C
• Canonical SMILES: CCN(C(=S)S(=O)C)CC
• InChI: InChI=1S/C6H13NOS2/c1-4-7(5-2)6(9)10(3)8/h4-5H2,1-3H3
• InChIKey: VQRMNXBTDRJEKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-methanesulfinylmethanethioamide
• IUPAC Traditional name: N,N-diethyl-1-methanesulfinylmethanethioamide
• Synonyms: N,N-Diethyl-1-(methylsulfinyl)methanethioamide; S-Methyl-N,N-diethyldithiocarbamate Sulfoxide

Database IDs

• CAS Number: 145195-14-8
• PubChem SID: 164229463
• PubChem CID: 10197943

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.53092635
• LogD (pH = 7.4): 0.53092635
• Log P: 0.53092635
• Molar Refractivity: 51.2694 cm^3
• Polarizability: 19.975372 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M301710

A metabolite of Disulfiram (D493640). An inhibitor of human mitochondrial aldehyde dehydrogenase.

REFERENCES

• Mays, D. C. et al.: Adv. Exp. Med. Biol., 463, 71 (1999)
• Hu, P. et al.: J. Pharmacol. Exp. Therap., 281, 611 (1999)
• Madan, A. et al.: Drug Metab. Disp., 22, 324 (1999)