(4E)-1-phenyl-4-(phenylmethylidene)-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 36734
• Molecular Formular: C16H12N2OS
• Molecular Mass: 280.34428
• Monoisotopic Mass: 280.06703401
• SMILES: N1(C(=N/C(=C/c2ccccc2)/C1=O)S)c1ccccc1
• Canonical SMILES: SC1=N/C(=C/c2ccccc2)/C(=O)N1c1ccccc1
• InChI: InChI=1S/C16H12N2OS/c19-15-14(11-12-7-3-1-4-8-12)17-16(20)18(15)13-9-5-2-6-10-13/h1-11H,(H,17,20)/b14-11+
• InChIKey: LXYCJVYXNAZNFO-SDNWHVSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-1-phenyl-4-(phenylmethylidene)-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one
• IUPAC Traditional name: (5E)-3-phenyl-5-(phenylmethylidene)-2-sulfanylimidazol-4-one
• Synonyms: (5E)-5-Benzylidene-2-mercapto-3-phenyl-3,5-dihydro-4H-imidazol-4-one

Database IDs

• MDL Number: MFCD06762654
• PubChem SID: 161000041
• PubChem CID: 826812

CALCULATED PROPERTIES

• Acid pKa: 6.206451
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.820412
• LogD (pH = 7.4): 2.998798
• Log P: 3.8922558
• Molar Refractivity: 83.0505 cm^3
• Polarizability: 31.409212 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false