1-(3-chloro-4-methylphenyl)-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 247111
• Molecular Formular: C10H9ClN2OS
• Molecular Mass: 240.70926
• Monoisotopic Mass: 240.0124116
• SMILES: N1(C(=NCC1=O)S)c1cc(c(cc1)C)Cl
• Canonical SMILES: O=C1CN=C(N1c1ccc(c(c1)Cl)C)S
• InChI: InChI=1S/C10H9ClN2OS/c1-6-2-3-7(4-8(6)11)13-9(14)5-12-10(13)15/h2-4H,5H2,1H3,(H,12,15)
• InChIKey: TUHQNQOPQGYRCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-methylphenyl)-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one
• IUPAC Traditional name: 3-(3-chloro-4-methylphenyl)-2-sulfanyl-5H-imidazol-4-one
• Synonyms: 3-(3-chloro-4-methylphenyl)-2-mercapto-3,5-dihydro-4H-imidazol-4-one

Database IDs

• MDL Number: MFCD06655389
• PubChem SID: 164303021
• PubChem CID: 4962007

CALCULATED PROPERTIES

• Acid pKa: 5.978671
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7677083
• LogD (pH = 7.4): 1.9066465
• Log P: 2.8819985
• Molar Refractivity: 62.2151 cm^3
• Polarizability: 23.79231 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.176

Product Information

• Purity: 95%