{[(2S,7S,14Z,15S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-4-en-14-ylidene]amino}thiourea

• ChemBase编号: 185125
• 分子式: C20H31N3S
• 平均质量: 345.54524
• 单一同位素质量: 345.22386901
• SMILES: [C@@]12(C(C3C([C@@]4([C@@H](CC3)CC=CC4)C)CC2)CC/C/1=N/NC(=S)N)C
• Canonical SMILES: NC(=S)N/N=C\1/CCC2[C@]1(C)CCC1C2CC[C@@H]2[C@]1(C)CC=CC2
• InChI: InChI=1S/C20H31N3S/c1-19-11-4-3-5-13(19)6-7-14-15-8-9-17(22-23-18(21)24)20(15,2)12-10-16(14)19/h3-4,13-16H,5-12H2,1-2H3,(H3,21,23,24)/b22-17-/t13-,14?,15?,16?,19+,20+/m1/s1
• InChIKey: RSUWOSICFQPDCA-GVFWBMSNSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S,7S,14Z,15S)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-4-en-14-ylidene]amino}thiourea
• IUPAC传统名: [(2S,7S,14Z,15S)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-4-en-14-ylidene]aminothiourea

登记号

• PubChem SID: 164241035
• PubChem CID: 16396186

理论计算性质

• 质子供体: 2
• LogD (pH = 5.5): 4.771171
• LogD (pH = 7.4): 4.7716103
• Log P: 4.7716174
• 摩尔折射率: 104.8466 cm^3
• 极化性: 40.872894 Å^3
• 极化表面积: 50.41 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 11.722948
• 质子受体: 1

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds