3-[(4,5-dichloro-1H-imidazol-1-yl)methyl]benzene-1-carbothioamide

• ChemBase ID: 82554
• Molecular Formular: C11H9Cl2N3S
• Molecular Mass: 286.18026
• Monoisotopic Mass: 284.98942366
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1cccc(c1)C(=S)N
• Canonical SMILES: NC(=S)c1cccc(c1)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C11H9Cl2N3S/c12-9-10(13)16(6-15-9)5-7-2-1-3-8(4-7)11(14)17/h1-4,6H,5H2,(H2,14,17)
• InChIKey: OWARBMCKFWBHOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4,5-dichloro-1H-imidazol-1-yl)methyl]benzene-1-carbothioamide
• IUPAC Traditional name: 3-[(4,5-dichloroimidazol-1-yl)methyl]benzenecarbothioamide
• Synonyms: 3-[(4,5-dichloro-1H-imidazol-1-yl)methyl]benzene-1-carbothioamide

Database IDs

• MDL Number: MFCD00126699
• PubChem SID: 162069673
• PubChem CID: 2778737

CALCULATED PROPERTIES

• Acid pKa: 12.604767
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6852067
• LogD (pH = 7.4): 2.6866956
• Log P: 2.686712
• Molar Refractivity: 76.2634 cm^3
• Polarizability: 28.588867 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true