4-methyl-5-phenyl-3H-thiazole-2-thione | 7725-94-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-methyl-5-phenyl-3H-thiazole-2-thione
• 英文别名: 2-Mercapto-4-methyl-5-phenyl-thiazol；4-methyl-5-phenyl-3H-1,3-thiazole-2-thione
• CAS: 7725-94-2
• 化学式: C₁₀H₉NS₂
• 分子量: 207.32
• InChiKey: RMBPYVJEMHLNHP-UHFFFAOYSA-N

物化性质

• 熔点：
  223-224 °C
• 沸点：
  339.6±45.0 °C(Predicted)
• 密度：
  1.31±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  69.4
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  二甲氨基氯乙烷盐酸 、 4-methyl-5-phenyl-3H-thiazole-2-thione 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 Dimethyl-[2-(5-methyl-4-phenyl-thiazol-2-ylsulfanyl)-ethyl]-amine
  参考文献：
  名称：

  Thiazoles and thiopyridines: novel series of high affinity h5HT7 ligands

  摘要：

  A series of thiazole based 5HT(7) ligands has been identified from screening. Optimisation of the pendent aryl group and modification of the core gave a related series of high affinity, selective thiopyridine based 5HT(7) ligands, the most active of which behaves as a partial agonist. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.11.050
• 作为产物：
  描述：

  二硫代氨基甲酸铵 、 2-溴苯丙酮 以 乙醇 为溶剂， 生成 4-methyl-5-phenyl-3H-thiazole-2-thione
  参考文献：
  名称：

  Thiazoles and thiopyridines: novel series of high affinity h5HT7 ligands

  摘要：

  A series of thiazole based 5HT(7) ligands has been identified from screening. Optimisation of the pendent aryl group and modification of the core gave a related series of high affinity, selective thiopyridine based 5HT(7) ligands, the most active of which behaves as a partial agonist. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.11.050

文献信息

• NAIR V.; KIM K. H., J. ORG. CHEM. <JOCE-AH>, 1975, 40, NO 9, 1348-1349
  作者：NAIR V.、 KIM K. H.

  DOI：——

  日期：——
• US4080493A
  申请人：——

  公开号：US4080493A

  公开（公告）日：1978-03-21
• US4161571A
  申请人：——

  公开号：US4161571A

  公开（公告）日：1979-07-17
• Thiazoles and thiopyridines: novel series of high affinity h5HT7 ligands
  作者：Christopher G. Thomson、Margaret S. Beer、Neil R. Curtis、Helen J. Diggle、Emma Handford、Janusz J. Kulagowski

  DOI：10.1016/j.bmcl.2003.11.050

  日期：2004.2

  A series of thiazole based 5HT(7) ligands has been identified from screening. Optimisation of the pendent aryl group and modification of the core gave a related series of high affinity, selective thiopyridine based 5HT(7) ligands, the most active of which behaves as a partial agonist. (C) 2003 Elsevier Ltd. All rights reserved.