3-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-methyl-1-phenylthiourea

• ChemBase编号: 188717
• 分子式: C17H20N2OS
• 平均质量: 300.4185
• 单一同位素质量: 300.12963427
• SMILES: C(=S)(N([C@H]([C@@H](c1ccccc1)O)C)C)Nc1ccccc1
• Canonical SMILES: O[C@@H]([C@@H](N(C(=S)Nc1ccccc1)C)C)c1ccccc1
• InChI: InChI=1S/C17H20N2OS/c1-13(16(20)14-9-5-3-6-10-14)19(2)17(21)18-15-11-7-4-8-12-15/h3-13,16,20H,1-2H3,(H,18,21)/t13-,16-/m0/s1
• InChIKey: AZVZKKUWPINSTE-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-methyl-1-phenylthiourea
• IUPAC传统名: 3-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-methyl-1-phenylthiourea

登记号

• PubChem SID: 164244627
• PubChem CID: 904627

理论计算性质

• Acid pKa: 9.406472
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 3.7252944
• LogD (pH = 7.4): 3.7213008
• Log P: 3.7253456
• 摩尔折射率: 92.3759 cm^3
• 极化性: 35.490845 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds