1,3-bis((methoxycarbonyl)thio)urea-d2 | 1115902-19-6

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫代羰基化合物
• 英文名称: 1,3-bis((methoxycarbonyl)thio)urea-d2
• CAS: 1115902-19-6
• 化学式: C₅H₈N₂O₅S₂
• 分子量: 242.245
• InChiKey: MXADPVPQOYESIH-ZSJDYOACSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.11
• 重原子数：
  14.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  93.73
• 氢给体数：
  2.0
• 氢受体数：
  7.0

反应信息

• 作为产物：
  描述：

  methoxycarbonylsulfanyl isocyanate 在 重水 、 silver(I) chloride 作用下， 生成 1,3-bis((methoxycarbonyl)thio)urea-d2
  参考文献：
  名称：

  Structural effects and hydrogen bonds on N,N′-di(methoxycarbonylsulfenyl)urea, [CH3OC(O)SNH]2CO, studied by experimental and theoretical methods

  摘要：

  Pure N,N'-di(methoxycarbonylsulfenyl)urea, [CH3OC(O)SNH](2)CO, is quantitatively prepared by the hydrolysis reaction of CH3OC(O)SNCO and characterized by H-1 NMR, GC-MS and FTIR spectroscopy techniques. Structural and conformational properties are analyzed using a combined approach with data obtained from X-ray diffraction, vibrational spectra and theoretical calculation methods. The IR and Raman spectra for normal and deuterated species are reported. The crystal structure of [CH3OC(O)SNH](2)CO was determined by X-ray diffraction methods. The substance crystallizes in the orthorhombic P2(1)2(1)2 space group with a = 9.524(2), b = 12.003(1), c = 4.481 (1) angstrom, and Z = 2 moieties in the unit cell. The molecule is sited on a twofold crystallographic axis (C-2) parallel to c and shows the anti-anti conformation (S-N single bonds antiperiplanar with respect to the opposite C-N single bonds in sulfenyl-urea-sic group). Neighboring molecules are arranged in a chain motif that extends along the C-2-axis and is held by bifurcated NH center dot center dot center dot O center dot center dot center dot HN intermolecular bonds. A local planar symmetry is observed in the crystal for the central -SN(H)C(O)N(H)S- skeleton. Experimental and calculated data allow to trace this structural feature to the occurrence of N-H center dot center dot center dot O=C hydrogen bonding interactions. Calculated vibrational and structural properties are in good agreement with the experimentally determined features. (C) 2008 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2008.07.031