(5Z)-3-(4-methylphenyl)-5-{[4-(propan-2-yl)phenyl]methylidene}-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 233412
• Molecular Formular: C20H20N2OS
• Molecular Mass: 336.4506
• Monoisotopic Mass: 336.12963427
• SMILES: N1(C(=S)N/C(=C\c2ccc(cc2)C(C)C)/C1=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1C(=S)N/C(=C\c2ccc(cc2)C(C)C)/C1=O
• InChI: InChI=1S/C20H20N2OS/c1-13(2)16-8-6-15(7-9-16)12-18-19(23)22(20(24)21-18)17-10-4-14(3)5-11-17/h4-13H,1-3H3,(H,21,24)/b18-12-
• InChIKey: VIMAWNUZRXXTCS-PDGQHHTCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-3-(4-methylphenyl)-5-{[4-(propan-2-yl)phenyl]methylidene}-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: (5Z)-5-[(4-isopropylphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
• Synonyms: (5Z)-5-(4-isopropylbenzylidene)-3-(4-methylphenyl)-2-thioxoimidazolidin-4-one

Database IDs

• MDL Number: MFCD03960516
• PubChem SID: 164289322
• PubChem CID: 5677993

CALCULATED PROPERTIES

• Acid pKa: 10.732765
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.207433
• LogD (pH = 7.4): 5.2072377
• Log P: 5.2074375
• Molar Refractivity: 103.6247 cm^3
• Polarizability: 39.41807 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.826

Product Information

• Purity: 95%