1-(diaminomethylene)thiouron-1-ium picrate | 859771-04-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 1-(diaminomethylene)thiouron-1-ium picrate
• CAS: 859771-04-3
• 化学式: C₂H₆N₄S*C₆H₃N₃O₇
• 分子量: 347.268
• InChiKey: QCBPHUPLEMLMEE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.38
• 重原子数：
  23.0
• 可旋转键数：
  3.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  240.07
• 氢给体数：
  4.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  苦味酸 、 脒基硫脲 以 水 为溶剂， 生成 1-(diaminomethylene)thiouron-1-ium picrate
  参考文献：
  名称：

  Hydrogen-bonding network in the crystal of 1-(diaminomethylene)thiouron-1-ium picrate

  摘要：

  The single crystals of 1-(diaminomethylene)thiouron-1-ium picrate were grown using a solution growth technique. The compound crystallises in the centrosymmetric C2/c space group of the monoclinic system. The conformation of the 1-(diaminomethylene)thiouron-1-ium cation is almost planar, while the conformation of the picrate(-) anion is non-planar. Both NO(2) groups linked in ortho positions in relation to the phenolate oxygen are oppositely turned in relation to the ring plane. Arrangement of the oppositely charged components, i.e. 1-(diaminomethylene)thiouron-1-ium cations and picrate(-) anions in the crystal is mainly determined by ionic and hydrogen bonding interactions forming pseudo-one dimensional chains. The compound was also characterised by the FT-IR and Raman spectroscopy. The characteristic bands of the NH(2), NO(2), C=S and C(ar)-O groups as well as of skeletal groups are discussed. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2010.04.015