sodium {bis[(2,2,2-2H3)ethyl]carbamothioyl}sulfanide

• ChemBase编号: 167338
• 分子式: C5H10NNaS2
• 平均质量: 171.25937
• 单一同位素质量: 171.01523561
• SMILES: C(=S)(N(CC)CC)[S-].[Na+]
• Canonical SMILES: CCN(C(=S)[S-])CC.[Na+]
• InChI: InChI=1S/C5H11NS2.Na/c1-3-6(4-2)5(7)8;/h3-4H2,1-2H3,(H,7,8);/q;+1/p-1
• InChIKey: IOEJYZSZYUROLN-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium {bis[(2,2,2-^2H₃)ethyl]carbamothioyl}sulfanide
• IUPAC传统名: sodium {bis[(2,2,2-^2H₃)ethyl]carbamothioyl}sulfanide
• 别名: (Diethyl-d10)carbamodithioic Acid Sodium Salt Trihydrate; Sodium N,N-(Diethyl-d10)dithiocarbamate Trihydrate; Diethyldithiocarbamic Acid-d10 Sodium Salt Trihydrate

登记号

• PubChem SID: 162261471
• PubChem CID: 57369465

理论计算性质

• Acid pKa: 2.001002
• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 0.86625016
• LogD (pH = 7.4): 0.8645011
• Log P: 2.0074608
• 摩尔折射率: 45.7579 cm^3
• 极化性: 17.911045 Å^3
• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: N/A

详细说明

Toronto Research Chemicals - D444272

A possible nuclear factor kappa B labelled inhibitor. Inhibits induction of macrophage nitric oxide synthase.

参考文献

• Baker, K., et al.: J. Pharmacol. Exp. Ther., 284, 215 (1998)
• Blondeau, N., et al.: J. Neurosci., 21, 4668 (1998)
• Rehni, A., et al.: Pharmacol. Rep., 59, 192 (1998)