3-[(4-chloro-1-phenylbutylidene)amino]-1-(4-methylphenyl)thiourea

• ChemBase ID: 85560
• Molecular Formular: C18H20ClN3S
• Molecular Mass: 345.8895
• Monoisotopic Mass: 345.10664634
• SMILES: N(=C(\c1ccccc1)/CCCCl)/NC(=S)Nc1ccc(cc1)C
• Canonical SMILES: ClCCC/C(=N\NC(=S)Nc1ccc(cc1)C)/c1ccccc1
• InChI: InChI=1S/C18H20ClN3S/c1-14-9-11-16(12-10-14)20-18(23)22-21-17(8-5-13-19)15-6-3-2-4-7-15/h2-4,6-7,9-12H,5,8,13H2,1H3,(H2,20,22,23)
• InChIKey: SLNMYNYYGTYKTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chloro-1-phenylbutylidene)amino]-1-(4-methylphenyl)thiourea
• IUPAC Traditional name: 3-[(4-chloro-1-phenylbutylidene)amino]-1-(4-methylphenyl)thiourea
• Synonyms: N1-(4-methylphenyl)-2-(4-chloro-1-phenylbutylidene)hydrazine-1-carbothioamide

Database IDs

• MDL Number: MFCD00111614
• PubChem SID: 162072676
• PubChem CID: 5712230

CALCULATED PROPERTIES

• Acid pKa: 9.456498
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 5.327908
• LogD (pH = 7.4): 5.3245077
• Log P: 5.328113
• Molar Refractivity: 103.7553 cm^3
• Polarizability: 39.1472 Å^3
• Polar Surface Area: 36.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false