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

• ChemBase编号: 82300
• 分子式: C11H12BrN3S
• 平均质量: 298.20208
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-[(2-bromo-3-phenylprop-2-en-1-ylidene)amino]-3-methylthiourea
• IUPAC传统名: 1-[(2-bromo-3-phenylprop-2-en-1-ylidene)amino]-3-methylthiourea
• 别名: 2-(2-bromo-3-phenylprop-2-enylidene)-N-methylhydrazine-1-carbothioamide

登记号

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

理论计算性质

• Acid pKa: 11.347344
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 2.7342958
• LogD (pH = 7.4): 2.734291
• Log P: 2.7343426
• 摩尔折射率: 76.2311 cm^3
• 极化性: 28.427183 Å^3
• 极化表面积: 36.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true