5-(butan-2-yl)-5-(2H5)ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

• ChemBase编号: 178555
• 分子式: C10H16N2O2S
• 平均质量: 228.31124
• 单一同位素质量: 228.09324876
• SMILES: C1(C(=O)NC(=S)NC1=O)(C(C)CC)CC
• Canonical SMILES: CCC(C1(CC)C(=O)NC(=S)NC1=O)C
• InChI: InChI=1S/C10H16N2O2S/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)
• InChIKey: IDELNEDBPWKHGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(butan-2-yl)-5-(^2H₅)ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• IUPAC传统名: 5-(^2H₅)ethyl-5-(sec-butyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• 别名: 5-(Ethyl-d5)dihydro-5-(1-methylpropyl)-2-thioxo-4,6(1H,5H)pyrimidinedione; 5-sec-butyl-5-(ethyl-d5)-2-thiobarbituric Acid; Thibutabarbital-d5; NSC 27685-d5; NSC 32372-d5; Thiobutabarbital-d5

登记号

• CAS号: 1189965-47-6
• PubChem SID: 164234465
• PubChem CID: 46783066

理论计算性质

• Acid pKa: 7.200637
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3300831
• LogD (pH = 7.4): 1.934141
• Log P: 2.3385522
• 摩尔折射率: 61.3928 cm^3
• 极化性: 24.285526 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - T348402

Anesthetic.

参考文献

• DesJarlais, R., et al.: J. Med. Chem ., 31, 722 (1988)
• Woo, Y., et al.: Toxicol. Lett., 79, 219 (1988)
• Blundell, T., et al.: Nature, 384, 23 (1988)