1-{[3-chloro-3-(4-chlorophenyl)prop-2-en-1-ylidene]amino}-3-(2-chlorophenyl)thiourea

• ChemBase ID: 83046
• Molecular Formular: C16H12Cl3N3S
• Molecular Mass: 384.71058
• Monoisotopic Mass: 382.98175144
• SMILES: N(c1c(cccc1)Cl)C(=S)N/N=C/C=C(/c1ccc(cc1)Cl)\Cl
• Canonical SMILES: S=C(Nc1ccccc1Cl)N/N=C/C=C(/c1ccc(cc1)Cl)\Cl
• InChI: InChI=1S/C16H12Cl3N3S/c17-12-7-5-11(6-8-12)13(18)9-10-20-22-16(23)21-15-4-2-1-3-14(15)19/h1-10H,(H2,21,22,23)
• InChIKey: YFADJEZZJSEKLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-chloro-3-(4-chlorophenyl)prop-2-en-1-ylidene]amino}-3-(2-chlorophenyl)thiourea
• IUPAC Traditional name: 1-{[3-chloro-3-(4-chlorophenyl)prop-2-en-1-ylidene]amino}-3-(2-chlorophenyl)thiourea
• Synonyms: 2-[3-chloro-3-(4-chlorophenyl)prop-2-enylidene]-N-(2-chlorophenyl)hydrazine-1-carbothioamide

Database IDs

• MDL Number: MFCD01312778
• PubChem SID: 162070165
• PubChem CID: 9582257

CALCULATED PROPERTIES

• Log P: 5.5604033
• Molar Refractivity: 104.506 cm^3
• Polarizability: 39.12582 Å^3
• Polar Surface Area: 36.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• Acid pKa: 9.217822
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 5.560302
• LogD (pH = 7.4): 5.5541778