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

• ChemBase ID: 85559
• Molecular Formular: C18H20ClN3OS
• Molecular Mass: 361.8889
• Monoisotopic Mass: 361.10156096
• SMILES: N(=C(\c1ccccc1)/CCCCl)/NC(=S)Nc1ccc(cc1)OC
• Canonical SMILES: ClCCC/C(=N\NC(=S)Nc1ccc(cc1)OC)/c1ccccc1
• InChI: InChI=1S/C18H20ClN3OS/c1-23-16-11-9-15(10-12-16)20-18(24)22-21-17(8-5-13-19)14-6-3-2-4-7-14/h2-4,6-7,9-12H,5,8,13H2,1H3,(H2,20,22,24)
• InChIKey: YJEDEXCXHHKVLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02682084
• PubChem SID: 162072675
• PubChem CID: 6374348

CALCULATED PROPERTIES

• Acid pKa: 9.399969
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.656877
• LogD (pH = 7.4): 4.652917
• Log P: 4.6570206
• Molar Refractivity: 105.1773 cm^3
• Polarizability: 39.887047 Å^3
• Polar Surface Area: 45.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true