N-(4-fluorophenyl)-N'-ethoxycarbonylthiourea | 281212-61-1

• 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: N-(4-fluorophenyl)-N'-ethoxycarbonylthiourea
• 英文别名: N-ethoxycarbonyl-N'-4-fluorophenylthiourea；Carbamic acid, [[(4-fluorophenyl)amino]thioxomethyl]-, ethyl ester；ethyl N-[(4-fluorophenyl)carbamothioyl]carbamate
• CAS: 281212-61-1
• 化学式: C₁₀H₁₁FN₂O₂S
• mdl: MFCD01566679
• 分子量: 242.274
• InChiKey: KWBOKXVBZAPTMV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  16
• 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：
  82.4
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  异硫氰酰甲酸乙酯 、 4-氟苯胺 以 乙酸乙酯 为溶剂， 生成 N-(4-fluorophenyl)-N'-ethoxycarbonylthiourea
  参考文献：
  名称：

  Weak Interaction and Supramolecular Structure of N -ethoxycarbonyl- N ′-arylthiourea

  摘要：

  Two kinds of N-ethoxycarbonyl-N'-arylthiourea were synthesized, and their structure was determined by X-ray diffraction. There are inter- and intramolecular hydrogen bonds in these compounds. In the crystals, the compounds were assembled to one-dimensional catenulate supramolecular structure by intermolecular hydrogen bonds.

  DOI：

  10.1080/10426500601087392

文献信息

• Efficient and Novel Synthesis of<i>N</i>‐Aryl‐<i>N</i>′‐ethoxycarbonylthiourea and Arene‐<i>bis</i>‐ethoxycarbonylthiourea Derivatives Catalyzed by TMEDA
  作者：Tai‐Bao Wei、Qi Lin、You‐Ming Zhang、Hai Wang

  DOI：10.1081/scc-120038502

  日期：2004.12.31

  A series of N-aryl-N'-ethoxycarbonyl thioureas and arene-bis-ethoxy-carbonylthiourea derivatives have been synthesized in good to excellent yields under the TMEDA catalyzed conditions at room temperature.
• Weak Interaction and Supramolecular Structure of <b> <i>N</i> </b>-ethoxycarbonyl-<b> <i>N</i> </b>′-arylthiourea
  作者：Qi Lin、Tai-Bao Wei、You-Ming Zhang

  DOI：10.1080/10426500601087392

  日期：2007.2.15

  Two kinds of N-ethoxycarbonyl-N'-arylthiourea were synthesized, and their structure was determined by X-ray diffraction. There are inter- and intramolecular hydrogen bonds in these compounds. In the crystals, the compounds were assembled to one-dimensional catenulate supramolecular structure by intermolecular hydrogen bonds.