N-{[(2-chlorophenyl)carbamothioyl]amino}-2-(4,5-dichloro-1H-imidazol-1-yl)acetamide

• ChemBase ID: 82528
• Molecular Formular: C12H10Cl3N5OS
• Molecular Mass: 378.6647
• Monoisotopic Mass: 376.96716401
• SMILES: n1(c(c(Cl)nc1)Cl)CC(=O)NNC(=S)Nc1c(cccc1)Cl
• Canonical SMILES: S=C(Nc1ccccc1Cl)NNC(=O)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C12H10Cl3N5OS/c13-7-3-1-2-4-8(7)17-12(22)19-18-9(21)5-20-6-16-10(14)11(20)15/h1-4,6H,5H2,(H,18,21)(H2,17,19,22)
• InChIKey: YYGANAFOOCBHIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2-chlorophenyl)carbamothioyl]amino}-2-(4,5-dichloro-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: N-{[(2-chlorophenyl)carbamothioyl]amino}-2-(4,5-dichloroimidazol-1-yl)acetamide
• Synonyms: N1-(2-chlorophenyl)-2-[2-(4,5-dichloro-1H-imidazol-1-yl)acetyl]hydrazine-1-carbothioamide

Database IDs

• MDL Number: MFCD00105484
• PubChem SID: 162069647
• PubChem CID: 2778698

CALCULATED PROPERTIES

• Acid pKa: 7.609404
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.7004216
• LogD (pH = 7.4): 2.5041137
• Log P: 2.7049336
• Molar Refractivity: 93.2817 cm^3
• Polarizability: 35.062958 Å^3
• Polar Surface Area: 70.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true