N--N'-phenyl-thioharnstoff | 94871-72-4

• 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--N'-phenyl-thioharnstoff
• 英文别名: N-(2,2-diphenylacetyl)-N'-phenylthiourea；N-(diphenylacetyl)-N'-phenylthiourea；2,2-diphenyl-N-(phenylcarbamothioyl)acetamide
• CAS: 94871-72-4
• 化学式: C₂₁H₁₈N₂OS
• 分子量: 346.453
• InChiKey: YUNNQDOYBQWFGX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  25
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  73.2
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  2,2-diphenylacetyl isothiocyanate 、 苯胺 以 丙酮 为溶剂， 反应 2.25h， 以87%的产率得到N--N'-phenyl-thioharnstoff
  参考文献：
  名称：

  Synthesis and Characterization ofN-(2,2-Diphenylacetyl)-N′-Substituted Thiourea Derivatives: The Crystal Structure ofN-(2,2-Diphenylacetyl)-N′-(4-chloro phenyl)-thiourea

  摘要：

  A series of new N-(2,2-diphenylacetyl)-N'-substituted thiourea derivatives (1-9) have been prepared and characterized by elemental analyses, IR and H-1 NMR spectroscopy. N-(2,2-diphenylacetyl)-N'-(4-chlorophenyl)-thiourea was also characterized by a single crystal X-ray diffraction study. The compound crystallizes in the monoclinic space group P2(1)/c with Z = 4 and a = 9.6551(19) angstrom, b = 20.060(4) angstrom, c = 9.894(2) angstrom, beta = 104.29(3)degrees. The molecular conformation of the compound is stabilized by an intramolecular (N1-H1 center dot center dot center dot O1) hydrogen bond that forms a pseudo-six-membered ring.

  DOI：

  10.1080/10426500902979743

文献信息

• Synthesis and Characterization of<i>N</i>-(2,2-Diphenylacetyl)-<i>N</i>′-Substituted Thiourea Derivatives: The Crystal Structure of<i>N</i>-(2,2-Diphenylacetyl)-<i>N</i>′-(4-chloro phenyl)-thiourea
  作者：Demet Sezgin Mansuroğlu、Hakan Arslan、Don VanDerveer、Gün Binzet

  DOI：10.1080/10426500902979743

  日期：2009.11.24

  A series of new N-(2,2-diphenylacetyl)-N'-substituted thiourea derivatives (1-9) have been prepared and characterized by elemental analyses, IR and H-1 NMR spectroscopy. N-(2,2-diphenylacetyl)-N'-(4-chlorophenyl)-thiourea was also characterized by a single crystal X-ray diffraction study. The compound crystallizes in the monoclinic space group P2(1)/c with Z = 4 and a = 9.6551(19) angstrom, b = 20.060(4) angstrom, c = 9.894(2) angstrom, beta = 104.29(3)degrees. The molecular conformation of the compound is stabilized by an intramolecular (N1-H1 center dot center dot center dot O1) hydrogen bond that forms a pseudo-six-membered ring.