3-(4-chloro-2-methylphenyl)-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 245098
• Molecular Formular: C10H9ClN2OS
• Molecular Mass: 240.70926
• Monoisotopic Mass: 240.0124116
• SMILES: N1(C(=S)NCC1=O)c1c(cc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)C)N1C(=S)NCC1=O
• InChI: InChI=1S/C10H9ClN2OS/c1-6-4-7(11)2-3-8(6)13-9(14)5-12-10(13)15/h2-4H,5H2,1H3,(H,12,15)
• InChIKey: FLYGZWLZEIKCIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: 3-(4-chloro-2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
• Synonyms: 3-(4-chloro-2-methylphenyl)-2-thioxoimidazolidin-4-one

Database IDs

• MDL Number: MFCD06386695
• PubChem SID: 164301008
• PubChem CID: 2517663

CALCULATED PROPERTIES

• Acid pKa: 11.772271
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4387493
• LogD (pH = 7.4): 2.4387314
• Log P: 2.4387498
• Molar Refractivity: 63.5573 cm^3
• Polarizability: 24.533209 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.879

Product Information

• Purity: 95%