1-(4,6-dimethylpyrimidin-2-yl)-3-(2,3,4,5-tetrafluorobenzoyl)thiourea | 950725-30-1

• 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: 1-(4,6-dimethylpyrimidin-2-yl)-3-(2,3,4,5-tetrafluorobenzoyl)thiourea
• 英文别名: 1-(4,6-Dimethylpyrimidin-2-yl)-3-(2,3,4,5-tetra-fluorobenzoyl)thiourea；N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2,3,4,5-tetrafluorobenzamide
• CAS: 950725-30-1
• 化学式: C₁₄H₁₀F₄N₄OS
• 分子量: 358.319
• InChiKey: WOHSTGXKCWRDTM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  24
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  99
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  1-(4,6-dimethylpyrimidin-2-yl)-3-(2,3,4,5-tetrafluorobenzoyl)thiourea 以 二甲基亚砜 为溶剂， 反应 0.05h， 以85%的产率得到2-(4,6-dimethylpyrimidin-2-ylamino)-6,7,8-trifluoro-1,3-benzothiazin-4-one
  参考文献：
  名称：

  Fluorine-containing heterocycles: XV. Reactions of polyfluorobenzoyl isothiocyanates with aminoazines and aminoazoles

  摘要：

  Reactions of tetra- and pentafluorobenzoyl isothiocyanates with aminoazoles and aminoazines led to the formation of fluorinated 1,3-benzothiazin-4-ones which reacted with cyclic amines in different ways. Replacement of the N=C=S fragment was observed in some reactions of polyfluorobenzoyl isothiocyanates with nucleophiles.

  DOI：

  10.1134/s1070428006100253
• 作为产物：
  描述：

  四氟苯甲酰氯 以 甲苯 、 乙腈 为溶剂， 反应 3.08h， 生成 1-(4,6-dimethylpyrimidin-2-yl)-3-(2,3,4,5-tetrafluorobenzoyl)thiourea
  参考文献：
  名称：

  Fluorine-containing heterocycles: XV. Reactions of polyfluorobenzoyl isothiocyanates with aminoazines and aminoazoles

  摘要：

  Reactions of tetra- and pentafluorobenzoyl isothiocyanates with aminoazoles and aminoazines led to the formation of fluorinated 1,3-benzothiazin-4-ones which reacted with cyclic amines in different ways. Replacement of the N=C=S fragment was observed in some reactions of polyfluorobenzoyl isothiocyanates with nucleophiles.

  DOI：

  10.1134/s1070428006100253

文献信息

• Fluorine-containing heterocycles: XVII. (Tetrafluorobrnzoyl)thioureas in the synthesis of fluorine-containing azaheterocycles
  作者：G. N. Lipunova、E. V. Nosova、A. A. Laeva、T. V. Trashakhova、P. A. Slepukhin、V. N. Charushin

  DOI：10.1134/s1070428008050199

  日期：2008.5

  Proceeding from (tetrafluorobenzoyl)thioureas fluorine-containing derivatives were synthesized of 1-aryl-2-ethylthioquinazolin-4-one, [1,3]benzothiazin-4-one, and also of thiazolidine and 1H-1,2,4-triazole.