N,N'-dimethylethanedithioamide

• ChemBase ID: 58388
• Molecular Formular: C4H8N2S2
• Molecular Mass: 148.24972
• Monoisotopic Mass: 148.01289027
• SMILES: C(=S)(C(=S)NC)NC
• Canonical SMILES: CNC(=S)C(=S)NC
• InChI: InChI=1S/C4H8N2S2/c1-5-3(7)4(8)6-2/h1-2H3,(H,5,7)(H,6,8)
• InChIKey: MQLIZYQZJMPNFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-dimethylethanedithioamide
• IUPAC Traditional name: N,N'-dimethylethanedithioamide
• Synonyms: N,N'-Dimethylethanebis(thioamide)

Database IDs

• CAS Number: 120-79-6
• MDL Number: MFCD00022131
• PubChem SID: 162063151
• PubChem CID: 1899472

CALCULATED PROPERTIES

• Acid pKa: -5.1608763
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): -2.44682
• LogD (pH = 7.4): -2.4468732
• Log P: 0.3494545
• Molar Refractivity: 43.8582 cm^3
• Polarizability: 17.269453 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false