N-(1-carbamothioyl-1-methylethyl)benzamide

• ChemBase ID: 275757
• Molecular Formular: C11H14N2OS
• Molecular Mass: 222.30666
• Monoisotopic Mass: 222.08268408
• SMILES: C(=O)(NC(C(=S)N)(C)C)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NC(C(=S)N)(C)C
• InChI: InChI=1S/C11H14N2OS/c1-11(2,10(12)15)13-9(14)8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,12,15)(H,13,14)
• InChIKey: WSVPANCBAHVFHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-carbamothioyl-1-methylethyl)benzamide
• IUPAC Traditional name: N-(1-carbamothioyl-1-methylethyl)benzamide
• Synonyms: N-(1-carbamothioyl-1-methylethyl)benzamide

Database IDs

• MDL Number: MFCD12792086
• PubChem SID: 164331667
• PubChem CID: 54593848

CALCULATED PROPERTIES

• Acid pKa: 11.402544
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.6095147
• LogD (pH = 7.4): 1.609553
• Log P: 1.6100026
• Molar Refractivity: 65.138 cm^3
• Polarizability: 25.099415 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 0.943

Product Information

• Purity: 95%