3-[2-(1H-indol-3-yl)ethyl]-1-(4-nitrophenyl)thiourea

• ChemBase编号: 74588
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: [N+](=O)(c1ccc(cc1)NC(=S)NCCc1c[nH]c2c1cccc2)[O-]
• Canonical SMILES: S=C(Nc1ccc(cc1)[N+](=O)[O-])NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H16N4O2S/c22-21(23)14-7-5-13(6-8-14)20-17(24)18-10-9-12-11-19-16-4-2-1-3-15(12)16/h1-8,11,19H,9-10H2,(H2,18,20,24)
• InChIKey: SMDPWIHXDHLAHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1H-indol-3-yl)ethyl]-1-(4-nitrophenyl)thiourea
• IUPAC传统名: 3-[2-(1H-indol-3-yl)ethyl]-1-(4-nitrophenyl)thiourea
• 别名: [(2-Indol-3-ylethyl)amino][(4-nitrophenyl)amino]methane-1-thione

登记号

• MDL号: MFCD01567586
• PubChem SID: 162039507
• PubChem CID: 2737705

理论计算性质

• Acid pKa: 9.323903
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 4.042774
• LogD (pH = 7.4): 4.0379496
• Log P: 4.0428367
• 摩尔折射率: 100.2641 cm^3
• 极化性: 38.2164 Å^3
• 极化表面积: 85.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true