3-{[4-chloro-1-(4-fluorophenyl)butylidene]amino}-1-(2,4-dimethylphenyl)thiourea

• ChemBase ID: 96351
• Molecular Formular: C19H21ClFN3S
• Molecular Mass: 377.9065432
• Monoisotopic Mass: 377.11287459
• SMILES: N(=C(\c1ccc(cc1)F)/CCCCl)/NC(=S)Nc1ccc(cc1C)C
• Canonical SMILES: ClCCC/C(=N\NC(=S)Nc1ccc(cc1C)C)/c1ccc(cc1)F
• InChI: InChI=1S/C19H21ClFN3S/c1-13-5-10-17(14(2)12-13)22-19(25)24-23-18(4-3-11-20)15-6-8-16(21)9-7-15/h5-10,12H,3-4,11H2,1-2H3,(H2,22,24,25)
• InChIKey: CZJCTQHBOKDSJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-chloro-1-(4-fluorophenyl)butylidene]amino}-1-(2,4-dimethylphenyl)thiourea
• IUPAC Traditional name: 3-{[4-chloro-1-(4-fluorophenyl)butylidene]amino}-1-(2,4-dimethylphenyl)thiourea
• Synonyms: N1-(2,4-dimethylphenyl)-2-[4-chloro-1-(4-fluorophenyl)butylidene]hydrazine-1-carbothioamide

Database IDs

• MDL Number: MFCD00114608
• PubChem SID: 162083000
• PubChem CID: 5910064

CALCULATED PROPERTIES

• Acid pKa: 9.443243
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 5.9841194
• LogD (pH = 7.4): 5.9805207
• Log P: 5.9842367
• Molar Refractivity: 109.0129 cm^3
• Polarizability: 40.546425 Å^3
• Polar Surface Area: 36.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Harmful