(5E)-3-(4-fluorophenyl)-5-(phenylmethylidene)-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 232154
• Molecular Formular: C16H11FN2OS
• Molecular Mass: 298.3347432
• Monoisotopic Mass: 298.0576122
• SMILES: N1(C(=S)N/C(=C/c2ccccc2)/C1=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)N1C(=S)N/C(=C/c2ccccc2)/C1=O
• InChI: InChI=1S/C16H11FN2OS/c17-12-6-8-13(9-7-12)19-15(20)14(18-16(19)21)10-11-4-2-1-3-5-11/h1-10H,(H,18,21)/b14-10+
• InChIKey: ROYLEJOLHGAQSG-GXDHUFHOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-3-(4-fluorophenyl)-5-(phenylmethylidene)-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: (5E)-3-(4-fluorophenyl)-5-(phenylmethylidene)-2-sulfanylideneimidazolidin-4-one
• Synonyms: 5-Benzylidene-3-(4-fluoro-phenyl)-2-thioxo-imidazolidin-4-one

Database IDs

• MDL Number: MFCD06654937
• PubChem SID: 164288064
• PubChem CID: 6373444

CALCULATED PROPERTIES

• Acid pKa: 10.732617
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5917048
• LogD (pH = 7.4): 3.591509
• Log P: 3.591709
• Molar Refractivity: 84.6091 cm^3
• Polarizability: 31.811628 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.043

Product Information

• Purity: 95%