N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]thian-4-amine

• ChemBase编号: 401677
• 分子式: C14H24N2S2
• 平均质量: 284.48376
• 单一同位素质量: 284.13809078
• SMILES: c1(C(CNC2CCSCC2)N(C)C)c(ccs1)C
• Canonical SMILES: CN(C(c1sccc1C)CNC1CCSCC1)C
• InChI: InChI=1S/C14H24N2S2/c1-11-4-9-18-14(11)13(16(2)3)10-15-12-5-7-17-8-6-12/h4,9,12-13,15H,5-8,10H2,1-3H3
• InChIKey: FEFFLCFFKHHOAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]thian-4-amine
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]thian-4-amine
• 别名: N~1~,N~1~-dimethyl-1-(3-methyl-2-thienyl)-N~2~-(tetrahydro-2H-thiopyran-4-yl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.214333
• LogD (pH = 7.4): 0.433889
• Log P: 2.8889692
• 摩尔折射率: 83.3795 cm^3
• 极化性: 32.69812 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.31
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 5