[(naphthalen-1-yl)carbamothioyl]sulfanide; triethylazanium

• ChemBase编号: 83255
• 分子式: C17H24N2S2
• 平均质量: 320.51586
• 单一同位素质量: 320.13809078
• SMILES: N(c1cccc2c1cccc2)C(=S)[S-].[NH+](CC)(CC)CC
• Canonical SMILES: [S-]C(=S)Nc1cccc2c1cccc2.CC[NH+](CC)CC
• InChI: InChI=1S/C11H9NS2.C6H15N/c13-11(14)12-10-7-3-5-8-4-1-2-6-9(8)10;1-4-7(5-2)6-3/h1-7H,(H2,12,13,14);4-6H2,1-3H3
• InChIKey: BMACMBINGROBIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(naphthalen-1-yl)carbamothioyl]sulfanide; triethylazanium
• IUPAC传统名: TEAH; [(naphthalen-1-yl)carbamothioyl]sulfanide
• 别名: triethylammonium (1-naphthylamino)methanedithioate

登记号

• MDL号: MFCD08445518
• PubChem SID: 162070374
• PubChem CID: 2779944

理论计算性质

• Acid pKa: 1.3257365
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.9346056
• LogD (pH = 7.4): 2.934141
• Log P: 4.077214
• 摩尔折射率: 69.3726 cm^3
• 极化性: 27.800444 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true