3-[(2-bromo-1-phenylethylidene)amino]-1-(2-chlorophenyl)-3-methylthiourea

• ChemBase ID: 83892
• Molecular Formular: C16H15BrClN3S
• Molecular Mass: 396.7324
• Monoisotopic Mass: 394.98585818
• SMILES: N(=C(\c1ccccc1)/CBr)/N(C(=S)Nc1c(cccc1)Cl)C
• Canonical SMILES: BrC/C(=N\N(C(=S)Nc1ccccc1Cl)C)/c1ccccc1
• InChI: InChI=1S/C16H15BrClN3S/c1-21(16(22)19-14-10-6-5-9-13(14)18)20-15(11-17)12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,19,22)
• InChIKey: VCMHHAMBFJAJST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-bromo-1-phenylethylidene)amino]-1-(2-chlorophenyl)-3-methylthiourea
• IUPAC Traditional name: 3-[(2-bromo-1-phenylethylidene)amino]-1-(2-chlorophenyl)-3-methylthiourea
• Synonyms: N1-(2-chlorophenyl)-2-(2-bromo-1-phenylethylidene)-1-methylhydrazine-1-carbothioamide

Database IDs

• MDL Number: MFCD00099162
• PubChem SID: 162071009
• PubChem CID: 5932267

CALCULATED PROPERTIES

• Acid pKa: 9.211049
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.3021398
• LogD (pH = 7.4): 5.295909
• Log P: 5.3022337
• Molar Refractivity: 101.9447 cm^3
• Polarizability: 38.19702 Å^3
• Polar Surface Area: 27.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false