6-diisobutylcarbamoyl-5-oxo-5H-furo[2,3-d][1,2,3]dithiazole

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 呋喃
• 英文名称: 6-diisobutylcarbamoyl-5-oxo-5H-furo[2,3-d][1,2,3]dithiazole
• 英文别名: N,N-bis(2-methylpropyl)-5-oxofuro[2,3-d]dithiazole-6-carboxamide
• 化学式: C₁₃H₁₈N₂O₃S₂
• 分子量: 314.43
• InChiKey: MYXCQQKKPLKUQP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  20
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  110
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  二异丁胺 、 5-(4-chloro-5H-1,2,3-dithiazol-5-ylidene)-2,2-dimethyl-1,3-dioxanee-4,6-dione 以 二氯甲烷 为溶剂， 反应 5.0h， 以60%的产率得到5-(4-diisobutylamino-5H-1,2,3-dithiazol-5-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
  参考文献：
  名称：

  Reactions of 5-(4-chloro-5H-1,2,3-dithiazol-5-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione with primary and secondary alkylamines †

  摘要：

  盐酸盐（1）和甲基烯丙基-Meldrums盐酸盐（2）。

  DOI：

  10.1039/b003109g

文献信息

• Reactions of 5-(4-chloro-5H-1,2,3-dithiazol-5-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione with primary and secondary alkylamines †
  作者：Moon-Kook Jeon、Kyongtae Kim

  DOI：10.1039/b003109g

  日期：——

  The reactions of 5-(4-chloro-5H-1,2,3-dithiazol-5-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione with primary alkylamines (2 equiv.) in CH2Cl2 at rt gave 5-[(alkylamino)(cyano)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-diones (2) in excellent yields. Similarly, the reactions with ethylenediamine, trans-1,2-diaminocyclohexane, 2-aminobenzylamine, and 2-aminoethanol under the same conditions afforded 5-(imidazolidin-2-ylidene)- (3a), 5-(octahydro-2H-benzimidazol-2-ylidene)- (3b), 5-[3,4-dihydroquinazolin-2(1H)-ylidene]- (3c), and 5-(1,3-oxazolidin-2-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-diones (3d) in moderate to excellent yields. Interestingly, the reactions with secondary acyclic dialkylamines under the same conditions yielded 5-(4-dialkylamino-5H-1,2,3-dithiazol-5-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-diones (7) (0–60%), 6-carbamoyl-5-oxo-5H-furo[2,3-d][1,2,3]-dithiazoles (8) (0–28%), sulfur, and bis(dialkylamino) sulfides (R2N–Sx–NR2), whereas the reactions with cyclic amines, i.e., pyrrolidine and piperidine, gave the corresponding methylidene-Meldrums acid derivatives 9, analogous to 2, as major products. Mechanisms are proposed for the formation of these products.

  盐酸盐（1）和甲基烯丙基-Meldrums盐酸盐（2）。