ethyl N-propanethioylcarbamate

• ChemBase编号: 168329
• 分子式: C6H11NO2S
• 平均质量: 161.22204
• 单一同位素质量: 161.0510496
• SMILES: C(=O)(NC(=S)CC)OCC
• Canonical SMILES: CCOC(=O)NC(=S)CC
• InChI: InChI=1S/C6H11NO2S/c1-3-5(10)7-6(8)9-4-2/h3-4H2,1-2H3,(H,7,8,10)
• InChIKey: CZKMJBWLRLQYTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl N-propanethioylcarbamate
• IUPAC传统名: ethyl N-propanethioylcarbamate
• 别名: (1-Thioxopropyl)carbamic Acid Ethyl Ester; N-(Ethoxycarbonyl)thiopropionamide

登记号

• CAS号: 59812-12-3
• PubChem SID: 162262461
• PubChem CID: 3653972

理论计算性质

• Acid pKa: 8.73675
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.5245755
• LogD (pH = 7.4): 1.505499
• Log P: 1.5248245
• 摩尔折射率: 43.0218 cm^3
• 极化性: 17.122654 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ether
• 外观: Yellow Oil

详细说明

Toronto Research Chemicals - E891630

Used in the preparation of urea and carbamate derivatives as non-nucleoside HIV-1 reverse transcriptase inhibitors.