(5Z)-5-[(3,4-dichlorophenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 231063
• Molecular Formular: C17H12Cl2N2OS
• Molecular Mass: 363.26098
• Monoisotopic Mass: 362.00473937
• SMILES: N1(C(=S)N/C(=C\c2cc(c(cc2)Cl)Cl)/C1=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1C(=S)N/C(=C\c2ccc(c(c2)Cl)Cl)/C1=O
• InChI: InChI=1S/C17H12Cl2N2OS/c1-10-2-5-12(6-3-10)21-16(22)15(20-17(21)23)9-11-4-7-13(18)14(19)8-11/h2-9H,1H3,(H,20,23)/b15-9-
• InChIKey: BWCAPWWISDWEOB-DHDCSXOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-5-[(3,4-dichlorophenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: (5Z)-5-[(3,4-dichlorophenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
• Synonyms: 5-(3,4-Dichloro-benzylidene)-2-thioxo-3-p-tolyl-imidazolidin-4-one

Database IDs

• MDL Number: MFCD03956546
• PubChem SID: 164286973
• PubChem CID: 5680200

CALCULATED PROPERTIES

• Acid pKa: 10.732242
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.1705136
• LogD (pH = 7.4): 5.1703176
• Log P: 5.1705174
• Molar Refractivity: 99.0435 cm^3
• Polarizability: 37.68782 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.705

Product Information

• Purity: 95%