3-[(1-bromo-3,3-dimethylbutan-2-ylidene)amino]-1-(2-chlorophenyl)-3-methylthiourea

• ChemBase ID: 83893
• Molecular Formular: C14H19BrClN3S
• Molecular Mass: 376.74276
• Monoisotopic Mass: 375.0171583
• SMILES: N(=C(\C(C)(C)C)/CBr)/N(C(=S)Nc1c(cccc1)Cl)C
• Canonical SMILES: BrC/C(=N\N(C(=S)Nc1ccccc1Cl)C)/C(C)(C)C
• InChI: InChI=1S/C14H19BrClN3S/c1-14(2,3)12(9-15)18-19(4)13(20)17-11-8-6-5-7-10(11)16/h5-8H,9H2,1-4H3,(H,17,20)
• InChIKey: QGYBVGPIIUISGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-bromo-3,3-dimethylbutan-2-ylidene)amino]-1-(2-chlorophenyl)-3-methylthiourea
• IUPAC Traditional name: 3-[(1-bromo-3,3-dimethylbutan-2-ylidene)amino]-1-(2-chlorophenyl)-3-methylthiourea
• Synonyms: N1-(2-chlorophenyl)-2-[1-(bromomethyl)-2,2-dimethylpropylidene]-1-methylhydrazine-1-carbothioamide

Database IDs

• PubChem SID: 162104461
• PubChem CID: 9582313

CALCULATED PROPERTIES

• Acid pKa: 9.211241
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.677066
• LogD (pH = 7.4): 5.6708345
• Log P: 5.677157
• Molar Refractivity: 95.3811 cm^3
• Polarizability: 36.008476 Å^3
• Polar Surface Area: 27.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false