N-(o-nitrophenyl)-N'-(methoxycarbonyl)thiourea | 34613-33-7

• 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-(o-nitrophenyl)-N'-(methoxycarbonyl)thiourea
• 英文别名: Methyl [(2-nitrophenyl)carbamothioyl]carbamate；methyl N-[(2-nitrophenyl)carbamothioyl]carbamate
• CAS: 34613-33-7
• 化学式: C₉H₉N₃O₄S
• 分子量: 255.254
• InChiKey: PPRSFRXRNNPVRT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  128
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  1,10-菲罗啉 、 zinc hexaaqua perchlorate 、 N-(o-nitrophenyl)-N'-(methoxycarbonyl)thiourea 在 NaOH 作用下， 以 甲醇 为溶剂， 以91%的产率得到
  参考文献：
  名称：

  Syntheses, crystal structures and properties of Zn(II) and Cd(II) complexes derived from N-(o-nitrophenyl)-N′-(methoxycarbonyl) thiourea(H2omt) and 2,2′-bipyridine(bpy) or o-phenanthroline(phen)

  摘要：

  The chelating properties of N-(o-nitrophenyl)-N'-(methoxycarbonyl)th (H(2)omt) were investigated through the study of the crystal structures of Cd(Homt)(2)(bpy), 1, Zn(Homt)(2)(phen), 2 and H(2)omt (bpy = 2,2'-bipyridine, phen = o-phenanthroline). The cadmium(II) ion in 1 is in a distorted octahedral geometry contributed by the two N atoms from bipyridine and the two S and the two deprotonated amine N atoms from two Homt groups [Cd-N(bpy)= 2.329(3), Cd-N(amine)= 2.360(3) and Cd-S = 2.690(1) Angstrom]. The Zn(II) ion in complex 2 is four-coordinated by the two N atoms from the o-phenanthroline and the two deprotonated amine N atoms from two Homt groups in a distorted tetrahedral fashion, in which the binding of S atom to the metal is not involved [Zn-N(phen)= 2.088(4), Zn-N(amine)= 1.998(3) Angstrom]. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0277-5387(98)00208-3