2-methylsulfanyl-1,3-diaza-spiro[4.5]dec-1-ene-4-thione | 37482-75-0

• 分子结构分类: 有机化合物 - 有机硫化合物
• 英文名称: 2-methylsulfanyl-1,3-diaza-spiro[4.5]dec-1-ene-4-thione
• 英文别名: 2-Methylmercapto-1,3-diaza-spiro[4.5]dec-1-en-4-thion；2-Methylsulfanyl-1,3-diazaspiro[4.5]dec-1-ene-4-thione
• CAS: 37482-75-0
• 化学式: C₉H₁₄N₂S₂
• 分子量: 214.356
• InChiKey: ROLHYSDDZKFZFA-UHFFFAOYSA-N

物化性质

• 熔点：
  161 °C
• 沸点：
  322.1±25.0 °C(Predicted)
• 密度：
  1.36±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  81.8
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-methylsulfanyl-1,3-diaza-spiro[4.5]dec-1-ene-4-thione 在 盐酸 作用下， 生成 5,5-pentamethylene-4-thiohydantoin
  参考文献：
  名称：

  Marinov, Marin; Minchev, Stoyan; Stoyanov, Neyko, Croatica Chemica Acta, 2005, vol. 78, # 1, p. 9 - 16

  摘要：

  DOI：
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 碳酸氢钠 作用下， 生成 2-methylsulfanyl-1,3-diaza-spiro[4.5]dec-1-ene-4-thione
  参考文献：
  名称：

  Hazard et al., Bulletin de la Societe Chimique de France, 1949, p. 228,234

  摘要：

  DOI：

文献信息

• 79. Thiohydantoins. Part III. The N- and S-methyl derivatives of 5 : 5-disubstituted hydantoins and their mono- and di-thioanalogues
  作者：H. C. Carrington、W. S. Waring

  DOI：10.1039/jr9500000354

  日期：——
• Ligand design and synthesis of new imidazo[5,1-b]quinazoline derivatives as α1-adrenoceptor agonists and antagonists
  作者：Mohamed A.H. Ismail、Mohamed N.Y. Aboul-Enein、Khaled A.M. Abouzid、Rabah A.T. Serya

  DOI：10.1016/j.bmc.2005.07.037

  日期：2006.2

  A series of new imidazo[5,1-b]quinazoline derivatives (VII-IX) was designed, synthesized, and biologically evaluated for their in vivo hypotensive or hypertensive activities. The design of these compounds was based upon the molecular modeling Simulation of the fitting values and conformational energy values of the best-fitted conformers to both the alpha(1)-adrenoceptor (alpha(1)-AR) agonist and alpha(1)-adrenoceptor (alpha(1)-AR) antagonist hypotheses. These hypotheses were generated from their corresponding lead compounds using CATALYST software. The simulation Studies predicted that compounds IXa and IXc Would have probable affinity for the alpha(1)-AR antagonist hypothesis, while compounds IXb, IXc, and IXg predicted a higher affinity for the alpha(1)-AR agonist hypothesis. In vivo biological evaluation of these compounds for their effects on the blood pressure of normotensive cats was consistent with the results of molecular modeling studies, where compounds IXa and IXe exhibited hypotensive activity, while compounds IXb, IXc, and IXg resulted in increasing the blood pressure of the experimental animals at different doses. (c) 2005 Elsevier Ltd. All rights reserved.