N,N-diethyl[(diethylcarbamothioyl)sulfanyl]carbothioamide

• ChemBase ID: 178022
• Molecular Formular: C10H20N2S3
• Molecular Mass: 264.4742
• Monoisotopic Mass: 264.07886165
• SMILES: C(=S)(SC(=S)N(CC)CC)N(CC)CC
• Canonical SMILES: CCN(C(=S)SC(=S)N(CC)CC)CC
• InChI: InChI=1S/C10H20N2S3/c1-5-11(6-2)9(13)15-10(14)12(7-3)8-4/h5-8H2,1-4H3
• InChIKey: CTPKSRZFJSJGML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl[(diethylcarbamothioyl)sulfanyl]carbothioamide
• IUPAC Traditional name: sulfiram
• Synonyms: N,N,N',N'-Tetraethylthiodicarbonic Diamide; Bis(diethylthiocarbamoyl)sulfide; Tetraethylthiuram Monosulfide; Bis(N,N-diethylthiocarbamoyl)sulfide; Bis(diethylthiocarbamyl)sulfide; Diethylcarbamodithioic Acid Anhydrosulfide; Kutka; Kutkasin; 1,1'-Thiobis[N,N-diethylmethanethioamide; Monosulfiram; NSC 36731; Sanigal; Sarcocide B; Bis[(diethylamino)thioxomethyl]sulfide; Sulfirame; Sulfiramum; TTMS; Tetmos; Tetmosol; Tetrucid; Sulfiram

Database IDs

• CAS Number: 95-05-6
• PubChem SID: 164233932
• PubChem CID: 7215

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5653603
• LogD (pH = 7.4): 3.5653603
• Log P: 3.5653603
• Molar Refractivity: 80.4417 cm^3
• Polarizability: 31.440058 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - S733500

Ectoparasiticide. Used in combination pesticide compositions for controlling infestation.

REFERENCES

• Heukelbach, J., et al.: Lancet, 367, 1767 (2006)
• Serafimova, R., et al.: Chem. Res. Toxicol., 20, 1225 (2006)