2-ethyl-1-(2,3,4,5-tetrafluorobenzoyl)isothiourea | 1006104-70-6

• 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: 2-ethyl-1-(2,3,4,5-tetrafluorobenzoyl)isothiourea
• 英文别名: ethyl N'-(2,3,4,5-tetrafluorobenzoyl)carbamimidothioate
• CAS: 1006104-70-6
• 化学式: C₁₀H₈F₄N₂OS
• 分子量: 280.246
• InChiKey: PCJNALBFWYJSDF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  80.8
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  2-ethyl-1-(2,3,4,5-tetrafluorobenzoyl)isothiourea 以 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 以76%的产率得到2-ethylthio-6,7,8-trifluoro-1H-quinazolin-4-one
  参考文献：
  名称：

  A new approach to fluorinated 4(3H)-quinazolinones

  摘要：

  A new approach for the synthesis of fluorinated 1H-quinazolin-4-ones and 4-substituted quinazolines has been developed. 6-Fluoro-1H-quinazolin-4-ones were obtained by intramolecular cyclization of fluorine-containing S-ethyl N-benzoylisothioureas. Nucleophilic substitution reactions at positions 2 and 7, as well as alkylation at I-position of quinazolinones were investigated. In addition, the synthesis of fluorine-containing 4-aminoquinazolines was carried out. (c) 2007 Published by Elsevier B.V.

  DOI：

  10.1016/j.jfluchem.2007.03.005
• 作为产物：
  描述：

  S-ethylisothiourea hydroiodide 、 四氟苯甲酰氯 在 三乙胺 作用下， 以 二氯甲烷 、 甲苯 为溶剂， 反应 24.0h， 以71%的产率得到2-ethyl-1-(2,3,4,5-tetrafluorobenzoyl)isothiourea
  参考文献：
  名称：

  A new approach to fluorinated 4(3H)-quinazolinones

  摘要：

  A new approach for the synthesis of fluorinated 1H-quinazolin-4-ones and 4-substituted quinazolines has been developed. 6-Fluoro-1H-quinazolin-4-ones were obtained by intramolecular cyclization of fluorine-containing S-ethyl N-benzoylisothioureas. Nucleophilic substitution reactions at positions 2 and 7, as well as alkylation at I-position of quinazolinones were investigated. In addition, the synthesis of fluorine-containing 4-aminoquinazolines was carried out. (c) 2007 Published by Elsevier B.V.

  DOI：

  10.1016/j.jfluchem.2007.03.005

文献信息

• A new approach to fluorinated 4(3H)-quinazolinones
  作者：Anastacia A. Layeva、Emilia V. Nosova、Galina N. Lipunova、Tatyana V. Trashakhova、Valerii N. Charushin

  DOI：10.1016/j.jfluchem.2007.03.005

  日期：2007.7

  A new approach for the synthesis of fluorinated 1H-quinazolin-4-ones and 4-substituted quinazolines has been developed. 6-Fluoro-1H-quinazolin-4-ones were obtained by intramolecular cyclization of fluorine-containing S-ethyl N-benzoylisothioureas. Nucleophilic substitution reactions at positions 2 and 7, as well as alkylation at I-position of quinazolinones were investigated. In addition, the synthesis of fluorine-containing 4-aminoquinazolines was carried out. (c) 2007 Published by Elsevier B.V.