2-{[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino}acetic acid

• ChemBase编号: 35618
• 分子式: C13H18N2O2S2
• 平均质量: 298.42422
• 单一同位素质量: 298.08096983
• SMILES: C(=S)(N(Cc1sccc1)C1CCCC1)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=S)N(C1CCCC1)Cc1cccs1
• InChI: InChI=1S/C13H18N2O2S2/c16-12(17)8-14-13(18)15(10-4-1-2-5-10)9-11-6-3-7-19-11/h3,6-7,10H,1-2,4-5,8-9H2,(H,14,18)(H,16,17)
• InChIKey: HLORTXJRSBKZBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino}acetic acid
• IUPAC传统名: {[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino}acetic acid
• 别名: ({[Cyclopentyl(thien-2-ylmethyl)amino]-carbonothioyl}amino)acetic acid

登记号

• MDL号: MFCD03450471
• PubChem SID: 160998925
• PubChem CID: 773746

理论计算性质

• Acid pKa: 4.7219486
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8228545
• LogD (pH = 7.4): 0.0453427
• Log P: 2.6671035
• 摩尔折射率: 79.8239 cm^3
• 极化性: 31.05968 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false