(4E)-1-phenyl-4-{[4-(propan-2-yl)phenyl]methylidene}-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 36756
• Molecular Formular: C19H18N2OS
• Molecular Mass: 322.42402
• Monoisotopic Mass: 322.11398421
• SMILES: N1(C(=N/C(=C/c2ccc(cc2)C(C)C)/C1=O)S)c1ccccc1
• Canonical SMILES: CC(c1ccc(cc1)/C=C\1/N=C(N(C1=O)c1ccccc1)S)C
• InChI: InChI=1S/C19H18N2OS/c1-13(2)15-10-8-14(9-11-15)12-17-18(22)21(19(23)20-17)16-6-4-3-5-7-16/h3-13H,1-2H3,(H,20,23)/b17-12+
• InChIKey: JDNFVMLTHIWMFM-SFQUDFHCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-1-phenyl-4-{[4-(propan-2-yl)phenyl]methylidene}-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one
• IUPAC Traditional name: (5E)-5-[(4-isopropylphenyl)methylidene]-3-phenyl-2-sulfanylimidazol-4-one
• Synonyms: (5E)-5-(4-Isopropylbenzylidene)-2-mercapto-3-phenyl-3,5-dihydro-4H-imidazol-4-one

Database IDs

• MDL Number: MFCD12028010
• PubChem SID: 161000063
• PubChem CID: 1489875

CALCULATED PROPERTIES

• Acid pKa: 6.156845
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.057605
• LogD (pH = 7.4): 4.223981
• Log P: 5.1372647
• Molar Refractivity: 97.2413 cm^3
• Polarizability: 36.86337 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false