1-hydroxy-5,5-dimethyl-2-phenylimidazolidine-4-thione

• ChemBase编号: 74095
• 分子式: C11H14N2OS
• 平均质量: 222.30666
• 单一同位素质量: 222.08268408
• SMILES: N1C(=S)C(N(C1c1ccccc1)O)(C)C
• Canonical SMILES: ON1C(NC(=S)C1(C)C)c1ccccc1
• InChI: InChI=1S/C11H14N2OS/c1-11(2)10(15)12-9(13(11)14)8-6-4-3-5-7-8/h3-7,9,14H,1-2H3,(H,12,15)
• InChIKey: WQSXWDOQZZBNFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-hydroxy-5,5-dimethyl-2-phenylimidazolidine-4-thione
• IUPAC传统名: 1-hydroxy-5,5-dimethyl-2-phenylimidazolidine-4-thione
• 别名: 5,5-Dimethyl-1-hydroxy-2-phenyl-4-thioxoimidazolidine; (5,5-Dimethyl-1-hydroxy-4-thioxoimidazolidin-2-yl)benzene; 5,5-Dimethyl-1-hydroxy-2-phenylimidazolidine-4-thione

登记号

• CAS号: 257869-91-3
• MDL号: MFCD00800650
• PubChem SID: 162039014
• PubChem CID: 2736549

理论计算性质

• Acid pKa: 10.1284895
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.014812
• LogD (pH = 7.4): 2.01412
• Log P: 2.0902164
• 摩尔折射率: 63.8408 cm^3
• 极化性: 25.530651 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 193-195°C

安全信息

• 保存注意事项: Irritant