3-[(2-bromo-1-phenylethylidene)amino]-1-(4-fluorophenyl)-3-methylthiourea

• ChemBase ID: 96344
• Molecular Formular: C16H15BrFN3S
• Molecular Mass: 380.2778032
• Monoisotopic Mass: 379.01540872
• SMILES: N(=C(\c1ccccc1)/CBr)/N(C(=S)Nc1ccc(cc1)F)C
• Canonical SMILES: BrC/C(=N\N(C(=S)Nc1ccc(cc1)F)C)/c1ccccc1
• InChI: InChI=1S/C16H15BrFN3S/c1-21(16(22)19-14-9-7-13(18)8-10-14)20-15(11-17)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,22)
• InChIKey: DKAKQMOBZFZYFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00663287
• PubChem SID: 162082993
• PubChem CID: 6374994

CALCULATED PROPERTIES

• Acid pKa: 9.342001
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.8408184
• LogD (pH = 7.4): 4.836203
• Log P: 4.840891
• Molar Refractivity: 97.3563 cm^3
• Polarizability: 35.998592 Å^3
• Polar Surface Area: 27.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true