3,3-dimethyl-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea

• ChemBase编号: 758935
• 分子式: C10H11F3N2OS
• 平均质量: 264.2673496
• 单一同位素质量: 264.05441864
• SMILES: C(=O)(Nc1cc(SC(F)(F)F)ccc1)N(C)C
• Canonical SMILES: O=C(N(C)C)Nc1cccc(c1)SC(F)(F)F
• InChI: InChI=1S/C10H11F3N2OS/c1-15(2)9(16)14-7-4-3-5-8(6-7)17-10(11,12)13/h3-6H,1-2H3,(H,14,16)
• InChIKey: KMXOECOLTIXIJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea
• IUPAC传统名: 3,3-dimethyl-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea
• 别名: N,N-dimethyl-N'-{3-[(trifluoromethyl)thio]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.164875
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.293489
• LogD (pH = 7.4): 3.2934883
• Log P: 3.293489
• 摩尔折射率: 62.3766 cm^3
• 极化性: 22.456362 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.14
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3