1-benzyl-5-(3,4-dichlorophenyl)-2,3-dihydro-1H-imidazole-2-thione

• ChemBase ID: 118620
• Molecular Formular: C16H12Cl2N2S
• Molecular Mass: 335.25088
• Monoisotopic Mass: 334.00982475
• SMILES: n1(c(c[nH]c1=S)c1cc(c(cc1)Cl)Cl)Cc1ccccc1
• Canonical SMILES: Clc1ccc(cc1Cl)c1c[nH]c(=S)n1Cc1ccccc1
• InChI: InChI=1S/C16H12Cl2N2S/c17-13-7-6-12(8-14(13)18)15-9-19-16(21)20(15)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,19,21)
• InChIKey: PMGWMHHXUXYCPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-(3,4-dichlorophenyl)-2,3-dihydro-1H-imidazole-2-thione
• IUPAC Traditional name: 1-benzyl-5-(3,4-dichlorophenyl)-3H-imidazole-2-thione
• Synonyms: 1-benzyl-5-(3,4-dichlorophenyl)-1,3-dihydro-2H-imidazole-2-thione

Database IDs

• PubChem SID: 162107201
• PubChem CID: 33680402

CALCULATED PROPERTIES

• Acid pKa: 10.225617
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.97613
• LogD (pH = 7.4): 4.975538
• Log P: 4.9761376
• Molar Refractivity: 93.1375 cm^3
• Polarizability: 35.853115 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.988

Product Information

• Purity: 95+%