4-(2,4-dichlorophenyl)-1-(2-methoxyphenyl)-1H-imidazole-2-thiol

• ChemBase ID: 230121
• Molecular Formular: C16H12Cl2N2OS
• Molecular Mass: 351.25028
• Monoisotopic Mass: 350.00473937
• SMILES: n1(c(nc(c1)c1c(cc(cc1)Cl)Cl)S)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1cc(nc1S)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C16H12Cl2N2OS/c1-21-15-5-3-2-4-14(15)20-9-13(19-16(20)22)11-7-6-10(17)8-12(11)18/h2-9H,1H3,(H,19,22)
• InChIKey: ZNXRBCYTTHPVFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dichlorophenyl)-1-(2-methoxyphenyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 4-(2,4-dichlorophenyl)-1-(2-methoxyphenyl)imidazole-2-thiol
• Synonyms: 4-(2,4-Dichloro-phenyl)-1-(2-methoxy-phenyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD02695895
• PubChem SID: 164286031
• PubChem CID: 4149325

CALCULATED PROPERTIES

• Acid pKa: 7.5029225
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1065574
• LogD (pH = 7.4): 4.880186
• Log P: 5.1235
• Molar Refractivity: 102.3265 cm^3
• Polarizability: 37.693386 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): 6.17

Product Information

• Purity: 95%