tert-butyl N-[carbamothioyl(pyridin-3-yl)methyl]-N-ethylcarbamate

• ChemBase编号: 272156
• 分子式: C14H21N3O2S
• 平均质量: 295.40044
• 单一同位素质量: 295.13544793
• SMILES: C(=O)(N(C(C(=S)N)c1cnccc1)CC)OC(C)(C)C
• Canonical SMILES: CCN(C(c1cccnc1)C(=S)N)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H21N3O2S/c1-5-17(13(18)19-14(2,3)4)11(12(15)20)10-7-6-8-16-9-10/h6-9,11H,5H2,1-4H3,(H2,15,20)
• InChIKey: FNHCGXRECIRFHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[carbamothioyl(pyridin-3-yl)methyl]-N-ethylcarbamate
• IUPAC传统名: tert-butyl N-[carbamothioyl(pyridin-3-yl)methyl]-N-ethylcarbamate
• 别名: tert-butyl N-[carbamothioyl(pyridin-3-yl)methyl]-N-ethylcarbamate

登记号

• MDL号: MFCD18089517
• PubChem SID: 164328066
• PubChem CID: 50987937

理论计算性质

• Acid pKa: 11.085479
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6634682
• LogD (pH = 7.4): 1.7249885
• Log P: 1.7267898
• 摩尔折射率: 82.5358 cm^3
• 极化性: 32.468853 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 139 - 141°C
• 疏水性(logP): 1.836

产品相关信息

• 纯度: 95%