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

• ChemBase ID: 36747
• Molecular Formular: C18H17N3OS
• Molecular Mass: 323.41208
• Monoisotopic Mass: 323.10923318
• SMILES: N1(C(=N/C(=C/c2ccc(N(C)C)cc2)/C1=O)S)c1ccccc1
• Canonical SMILES: CN(c1ccc(cc1)/C=C\1/N=C(N(C1=O)c1ccccc1)S)C
• InChI: InChI=1S/C18H17N3OS/c1-20(2)14-10-8-13(9-11-14)12-16-17(22)21(18(23)19-16)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,19,23)/b16-12+
• InChIKey: ANHDDOVYDLLMCS-FOWTUZBSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028004
• PubChem SID: 161000054
• PubChem CID: 828203

CALCULATED PROPERTIES

• Polarizability: 36.226803 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 6.1572857
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8918128
• LogD (pH = 7.4): 3.0870163
• Log P: 3.8776336
• Molar Refractivity: 97.4791 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false