N-(1-carbamothioyl-1-methylpropyl)benzamide

• ChemBase ID: 277542
• Molecular Formular: C12H16N2OS
• Molecular Mass: 236.33324
• Monoisotopic Mass: 236.09833414
• SMILES: C(=O)(NC(C(=S)N)(CC)C)c1ccccc1
• Canonical SMILES: CCC(C(=S)N)(NC(=O)c1ccccc1)C
• InChI: InChI=1S/C12H16N2OS/c1-3-12(2,11(13)16)14-10(15)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H2,13,16)(H,14,15)
• InChIKey: AVKVKRXLBZMKHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12792926
• PubChem SID: 164333452
• PubChem CID: 54594662

CALCULATED PROPERTIES

• Acid pKa: 11.342125
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.1319597
• LogD (pH = 7.4): 2.1320038
• Log P: 2.132525
• Molar Refractivity: 69.662 cm^3
• Polarizability: 26.943699 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 1.472

Product Information

• Purity: 95%