N-(3-carbamothioylphenyl)-2-phenylbutanamide

• ChemBase ID: 263623
• Molecular Formular: C17H18N2OS
• Molecular Mass: 298.40262
• Monoisotopic Mass: 298.11398421
• SMILES: C(=O)(Nc1cc(C(=S)N)ccc1)C(c1ccccc1)CC
• Canonical SMILES: CCC(c1ccccc1)C(=O)Nc1cccc(c1)C(=S)N
• InChI: InChI=1S/C17H18N2OS/c1-2-15(12-7-4-3-5-8-12)17(20)19-14-10-6-9-13(11-14)16(18)21/h3-11,15H,2H2,1H3,(H2,18,21)(H,19,20)
• InChIKey: XIVBVHIWROBGAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-carbamothioylphenyl)-2-phenylbutanamide
• IUPAC Traditional name: N-(3-carbamothioylphenyl)-2-phenylbutanamide
• Synonyms: N-(3-carbamothioylphenyl)-2-phenylbutanamide

Database IDs

• MDL Number: MFCD09929967
• PubChem SID: 164319533
• PubChem CID: 24691685

CALCULATED PROPERTIES

• Acid pKa: 12.300032
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.773361
• LogD (pH = 7.4): 3.7733653
• Log P: 3.7733607
• Molar Refractivity: 91.8877 cm^3
• Polarizability: 34.716152 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 3.038

Product Information

• Purity: 95%