2-thio-6-azacytosine | 1314922-48-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三嗪类
• 英文名称: 2-thio-6-azacytosine
• 英文别名: 1,2,4-Triazine-3(2H)-thione, 5-amino-4,5-dihydro-；5-amino-4,5-dihydro-2H-1,2,4-triazine-3-thione
• CAS: 1314922-48-9
• 化学式: C₃H₆N₄S
• 分子量: 130.173
• InChiKey: QAPAUOHMRMCHON-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.3
• 重原子数：
  8
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  94.5
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-thio-6-azacytosine 在 盐酸 作用下， 反应 20.0h， 以67%的产率得到6-杂氮-2-硫脲嘧啶
  参考文献：
  名称：

  Infrared spectra of 6-azathiouracils: an experimental matrix isolation and theoretical ab initio SCF/6-311G∗∗ study

  摘要：

  The infrared (IR) absorption spectra of 2-thio-6-azauracil, 4-thio-6-azauracil and 2,4-dithio-6-azauracil isolated in low-temperature Ar and N-2 matrices are reported. These compounds have been found to exist in low-temperature matrices exclusively in the oxothione and dithione tautomeric forms. An assignment of the observed infrared bands is proposed on the basis of comparison of the experimental matrix spectra with the spectra calculated at the ab initio SCF/6-311G** level. The IR spectra of the title compounds are compared with the previously published IR spectra of matrix isolated 2-thiouracil, 4-thiouracil and 2,4-dithiouracil.

  DOI：

  10.1016/0584-8539(95)01598-1

文献信息

• Infrared spectra of 6-azathiouracils: an experimental matrix isolation and theoretical ab initio SCF/6-311G∗∗ study
  作者：Leszek Lapinski、Dorota Prusinowska、Maciej J. Nowak、Maria Bretner、Krzysztof Felczak、Guido Maes、Ludwik Adamowicz

  DOI：10.1016/0584-8539(95)01598-1

  日期：1996.6

  The infrared (IR) absorption spectra of 2-thio-6-azauracil, 4-thio-6-azauracil and 2,4-dithio-6-azauracil isolated in low-temperature Ar and N-2 matrices are reported. These compounds have been found to exist in low-temperature matrices exclusively in the oxothione and dithione tautomeric forms. An assignment of the observed infrared bands is proposed on the basis of comparison of the experimental matrix spectra with the spectra calculated at the ab initio SCF/6-311G** level. The IR spectra of the title compounds are compared with the previously published IR spectra of matrix isolated 2-thiouracil, 4-thiouracil and 2,4-dithiouracil.