N-[(4-methylphenyl)methyl]-3-(2-sulfanyl-1H-imidazol-1-yl)benzamide

• ChemBase ID: 259180
• Molecular Formular: C18H17N3OS
• Molecular Mass: 323.41208
• Monoisotopic Mass: 323.10923318
• SMILES: n1(c(ncc1)S)c1cc(C(=O)NCc2ccc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1cccc(c1)n1ccnc1S
• InChI: InChI=1S/C18H17N3OS/c1-13-5-7-14(8-6-13)12-20-17(22)15-3-2-4-16(11-15)21-10-9-19-18(21)23/h2-11H,12H2,1H3,(H,19,23)(H,20,22)
• InChIKey: IRVRNXXSLDFCBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methylphenyl)methyl]-3-(2-sulfanyl-1H-imidazol-1-yl)benzamide
• IUPAC Traditional name: N-[(4-methylphenyl)methyl]-3-(2-sulfanylimidazol-1-yl)benzamide
• Synonyms: N-[(4-methylphenyl)methyl]-3-(2-sulfanyl-1H-imidazol-1-yl)benzamide

Database IDs

• MDL Number: MFCD11857975
• PubChem SID: 164315090
• PubChem CID: 39871012

CALCULATED PROPERTIES

• Acid pKa: 7.8547463
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2653425
• LogD (pH = 7.4): 3.2695792
• Log P: 3.3981
• Molar Refractivity: 105.1184 cm^3
• Polarizability: 36.518154 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.065

Product Information

• Purity: 95%