2-carbamothioyl-N-methylacetamide

• ChemBase ID: 285342
• Molecular Formular: C4H8N2OS
• Molecular Mass: 132.18412
• Monoisotopic Mass: 132.03573389
• SMILES: C(C(=S)N)C(=O)NC
• Canonical SMILES: CNC(=O)CC(=S)N
• InChI: InChI=1S/C4H8N2OS/c1-6-4(7)2-3(5)8/h2H2,1H3,(H2,5,8)(H,6,7)
• InChIKey: SOZFVJHGLHOJIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-carbamothioyl-N-methylacetamide
• IUPAC Traditional name: 2-carbamothioyl-N-methylacetamide
• Synonyms: 2-carbamothioyl-N-methylacetamide

Database IDs

• MDL Number: MFCD00778360
• PubChem SID: 180670873
• PubChem CID: 1896499

CALCULATED PROPERTIES

• Acid pKa: 11.700558
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.83166665
• LogD (pH = 7.4): -0.83165973
• Log P: -0.83145684
• Molar Refractivity: 35.5198 cm^3
• Polarizability: 13.880066 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): -1.326

Product Information

• Purity: 95%