N-(2-carbamothioylethyl)-N-methylacetamide

• ChemBase ID: 242821
• Molecular Formular: C6H12N2OS
• Molecular Mass: 160.23728
• Monoisotopic Mass: 160.06703401
• SMILES: C(=O)(N(CCC(=S)N)C)C
• Canonical SMILES: NC(=S)CCN(C(=O)C)C
• InChI: InChI=1S/C6H12N2OS/c1-5(9)8(2)4-3-6(7)10/h3-4H2,1-2H3,(H2,7,10)
• InChIKey: HLSDYDDIZHOADE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-carbamothioylethyl)-N-methylacetamide
• IUPAC Traditional name: N-(2-carbamothioylethyl)-N-methylacetamide
• Synonyms: N-(2-carbamothioylethyl)-N-methylacetamide

Database IDs

• MDL Number: MFCD11130020
• PubChem SID: 164298731
• PubChem CID: 28387593

CALCULATED PROPERTIES

• Acid pKa: 12.820677
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7850382
• LogD (pH = 7.4): -0.7850365
• Log P: -0.7850132
• Molar Refractivity: 44.8564 cm^3
• Polarizability: 17.556997 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): -0.627

Product Information

• Purity: 95%