1-(4-cyanophenyl)-3-[2-(2,6-dichlorophenyl)ethanimidoyl]thiourea

• ChemBase ID: 5590
• Molecular Formular: C16H12Cl2N4S
• Molecular Mass: 363.26428
• Monoisotopic Mass: 362.01597276
• SMILES: c1(CC(=N)NC(=S)Nc2ccc(cc2)C#N)c(Cl)cccc1Cl
• Canonical SMILES: N#Cc1ccc(cc1)NC(=S)NC(=N)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C16H12Cl2N4S/c17-13-2-1-3-14(18)12(13)8-15(20)22-16(23)21-11-6-4-10(9-19)5-7-11/h1-7H,8H2,(H3,20,21,22,23)
• InChIKey: NWKJBFSBEAMDBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-cyanophenyl)-3-[2-(2,6-dichlorophenyl)ethanimidoyl]thiourea
• IUPAC Traditional name: 1-(4-cyanophenyl)-3-[2-(2,6-dichlorophenyl)ethanimidoyl]thiourea
• Synonyms: 1-(4-CYANO-PHENYL)-3-[2-(2,6-DICHLORO-PHENYL)-1-IMINO-ETHYL]-THIOUREA

Database IDs

• PubChem SID: 99444432; 160969018
• PubChem CID: 5496892

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.329272
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 4.291954
• LogD (pH = 7.4): 4.6547947
• Log P: 4.6670756
• Molar Refractivity: 109.6796 cm^3
• Polarizability: 37.44734 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.41
• LOG S: -4.83
• Solubility (Water): 5.34e-03 g/l

DETAILS

DrugBank - DB07961

Drug information: experimental