[(pyridin-4-yl)carbamothioyl]sulfanide; triethylazanium

• ChemBase编号: 86122
• 分子式: C12H21N3S2
• 平均质量: 271.44524
• 单一同位素质量: 271.11768969
• SMILES: [S-]C(=S)Nc1ccncc1.[NH+](CC)(CC)CC
• Canonical SMILES: [S-]C(=S)Nc1ccncc1.CC[NH+](CC)CC
• InChI: InChI=1S/C6H6N2S2.C6H15N/c9-6(10)8-5-1-3-7-4-2-5;1-4-7(5-2)6-3/h1-4H,(H2,7,8,9,10);4-6H2,1-3H3
• InChIKey: YKAOMIYUCRAUFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(pyridin-4-yl)carbamothioyl]sulfanide; triethylazanium
• IUPAC传统名: TEAH; [(pyridin-4-yl)carbamothioyl]sulfanide
• 别名: triethylammonium (4-pyridylamino)methanedithioate

登记号

• MDL号: MFCD00957588
• PubChem SID: 162073238
• PubChem CID: 44119072

理论计算性质

• Acid pKa: 0.8546853
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.26266742
• LogD (pH = 7.4): 0.7137917
• Log P: -0.2149785
• 摩尔折射率: 50.7655 cm^3
• 极化性: 19.22703 Å^3
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true