N-phenyl-3-(2-sulfanyl-1H-imidazol-1-yl)benzamide

• ChemBase ID: 259186
• Molecular Formular: C16H13N3OS
• Molecular Mass: 295.35892
• Monoisotopic Mass: 295.07793305
• SMILES: n1(c(ncc1)S)c1cc(C(=O)Nc2ccccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1ccnc1S)Nc1ccccc1
• InChI: InChI=1S/C16H13N3OS/c20-15(18-13-6-2-1-3-7-13)12-5-4-8-14(11-12)19-10-9-17-16(19)21/h1-11H,(H,17,21)(H,18,20)
• InChIKey: YDVGVOCKHNAJPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-3-(2-sulfanyl-1H-imidazol-1-yl)benzamide
• IUPAC Traditional name: N-phenyl-3-(2-sulfanylimidazol-1-yl)benzamide
• Synonyms: N-phenyl-3-(2-sulfanyl-1H-imidazol-1-yl)benzamide

Database IDs

• MDL Number: MFCD12197007
• PubChem SID: 164315096
• PubChem CID: 45030975

CALCULATED PROPERTIES

• Acid pKa: 7.79283
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.179557
• LogD (pH = 7.4): 3.1677227
• Log P: 3.3126
• Molar Refractivity: 97.023 cm^3
• Polarizability: 33.096077 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 2.387

Product Information

• Purity: 95%