3-{[2-bromo-1-(4-bromophenyl)ethylidene]amino}-1-(4-fluorophenyl)-3-methylthiourea

• ChemBase ID: 96345
• Molecular Formular: C16H14Br2FN3S
• Molecular Mass: 459.1738632
• Monoisotopic Mass: 456.92592068
• SMILES: N(=C(\c1ccc(cc1)Br)/CBr)/N(C(=S)Nc1ccc(cc1)F)C
• Canonical SMILES: BrC/C(=N\N(C(=S)Nc1ccc(cc1)F)C)/c1ccc(cc1)Br
• InChI: InChI=1S/C16H14Br2FN3S/c1-22(16(23)20-14-8-6-13(19)7-9-14)21-15(10-17)11-2-4-12(18)5-3-11/h2-9H,10H2,1H3,(H,20,23)
• InChIKey: CRVMGKAWRXYGBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-bromo-1-(4-bromophenyl)ethylidene]amino}-1-(4-fluorophenyl)-3-methylthiourea
• IUPAC Traditional name: 3-{[2-bromo-1-(4-bromophenyl)ethylidene]amino}-1-(4-fluorophenyl)-3-methylthiourea
• Synonyms: N1-(4-fluorophenyl)-2-[2-bromo-1-(4-bromophenyl)ethylidene]-1-methylhydrazine-1-carbothioamide

Database IDs

• MDL Number: MFCD00663289
• PubChem SID: 162082994
• PubChem CID: 6386002

CALCULATED PROPERTIES

• Acid pKa: 9.342001
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.609579
• LogD (pH = 7.4): 5.6049557
• Log P: 5.609644
• Molar Refractivity: 104.9791 cm^3
• Polarizability: 38.90981 Å^3
• Polar Surface Area: 27.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false