1-[(2-bromo-3-phenylprop-2-en-1-ylidene)amino]-3-methylthiourea

• ChemBase ID: 82300
• Molecular Formular: C11H12BrN3S
• Molecular Mass: 298.20208
• Monoisotopic Mass: 296.9935304
• SMILES: N(=C\C(=C\c1ccccc1)\Br)/NC(=S)NC
• Canonical SMILES: CNC(=S)N/N=C/C(=C/c1ccccc1)/Br
• InChI: InChI=1S/C11H12BrN3S/c1-13-11(16)15-14-8-10(12)7-9-5-3-2-4-6-9/h2-8H,1H3,(H2,13,15,16)
• InChIKey: HFOZUYLTKSHTPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-bromo-3-phenylprop-2-en-1-ylidene)amino]-3-methylthiourea
• IUPAC Traditional name: 1-[(2-bromo-3-phenylprop-2-en-1-ylidene)amino]-3-methylthiourea
• Synonyms: 2-(2-bromo-3-phenylprop-2-enylidene)-N-methylhydrazine-1-carbothioamide

Database IDs

• MDL Number: MFCD01570485
• PubChem SID: 162069419
• PubChem CID: 9719890

CALCULATED PROPERTIES

• Acid pKa: 11.347344
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.7342958
• LogD (pH = 7.4): 2.734291
• Log P: 2.7343426
• Molar Refractivity: 76.2311 cm^3
• Polarizability: 28.427183 Å^3
• Polar Surface Area: 36.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true