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

• ChemBase ID: 233456
• Molecular Formular: C20H20N2O2S
• Molecular Mass: 352.45
• Monoisotopic Mass: 352.12454889
• SMILES: N1(C(=S)N/C(=C\c2ccc(cc2)C(C)C)/C1=O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1C(=S)N/C(=C\c2ccc(cc2)C(C)C)/C1=O
• InChI: InChI=1S/C20H20N2O2S/c1-13(2)15-9-7-14(8-10-15)11-18-19(23)22(20(25)21-18)16-5-4-6-17(12-16)24-3/h4-13H,1-3H3,(H,21,25)/b18-11-
• InChIKey: YPPAQBTVRSDRAI-WQRHYEAKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03961602
• PubChem SID: 164289366
• PubChem CID: 2378241

CALCULATED PROPERTIES

• Acid pKa: 10.731833
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5363407
• LogD (pH = 7.4): 4.5361447
• Log P: 4.5363445
• Molar Refractivity: 105.0467 cm^3
• Polarizability: 40.144627 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.246

Product Information

• Purity: 95%