diethyl[sulfanyl(carbonothioyl)]amine

• ChemBase编号: 2252
• 分子式: C5H11NS2
• 平均质量: 149.27754
• 单一同位素质量: 149.03329136
• SMILES: CCN(CC)C(=S)S
• Canonical SMILES: CCN(C(=S)S)CC
• InChI: InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)
• InChIKey: LMBWSYZSUOEYSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl[sulfanyl(carbonothioyl)]amine
• IUPAC传统名: diethylcarbamodithioic acid
• 别名: Diethylcarbamodithioic Acid

登记号

• CAS号: 147-84-2
• PubChem SID: 46504708; 160965705
• PubChem CID: 8987

理论计算性质

JChem

• Acid pKa: 2.001002
• 质子受体: 0
• 质子供体: 1
• LogD (pH = 5.5): 0.86625016
• LogD (pH = 7.4): 0.8645011
• Log P: 2.0074608
• 摩尔折射率: 45.0157 cm^3
• 极化性: 17.614712 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

ALOGPS 2.1

• Log P: 3.1
• LOG S: -2.9
• 溶解度: 1.86e-01 g/l

详细说明

DrugBank - DB02520

• Drug Groups: experimental
• Description: A chelating agent that has been used to mobilize toxic metals from the tissues of man and experimental animals. It is the main metabolite of DISULFIRAM. [PubChem]