1-Butyl-3-{3-[(3-butyl-thioureido)-methyl]-2-hydroxy-benzyl}-thiourea | 321898-65-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 1-Butyl-3-{3-[(3-butyl-thioureido)-methyl]-2-hydroxy-benzyl}-thiourea
• 英文别名: 1-Butyl-3-[[3-[(butylcarbamothioylamino)methyl]-2-hydroxyphenyl]methyl]thiourea
• CAS: 321898-65-1
• 化学式: C₁₈H₃₀N₄OS₂
• 分子量: 382.594
• InChiKey: JWQKYYSISOKYGQ-UHFFFAOYSA-N

物化性质

• 沸点：
  528.0±60.0 °C(Predicted)
• 密度：
  1.156±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  25
• 可旋转键数：
  10
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  133
• 氢给体数：
  5
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  N4,N4-二乙基-2-甲基-1,4-苯二胺盐酸盐 、 1-Butyl-3-{3-[(3-butyl-thioureido)-methyl]-2-hydroxy-benzyl}-thiourea 在 sodium hydroxide 、 potassium hexacyanoferrate(III) 作用下， 以 甲醇 为溶剂， 以52%的产率得到1-Butyl-3-[[5-[(butylcarbamothioylamino)methyl]-3-[4-(diethylamino)-2-methylphenyl]imino-6-oxocyclohexa-1,4-dien-1-yl]methyl]thiourea
  参考文献：
  名称：

  Anion sensor based on the indoaniline–thiourea system

  摘要：

  A new chromogenic indoaniline-thiourea-based sensor was designed to recognize anions in an organic solvent through complementary intermolecular hydrogen bonding. Complexed anions cause significant disturbance to the intramolecular hydrogen-bonded structure of the sensor, which then induces color and UV-vis spectral changes. This sensor allows for selective colorimetric detection of tetrahedral oxoanions (HSO4- and H2PO4-). (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(02)01455-7
• 作为产物：
  描述：

  tert-butyl N-[[2-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate 在 TEA 、 苯甲醚 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 1-Butyl-3-{3-[(3-butyl-thioureido)-methyl]-2-hydroxy-benzyl}-thiourea
  参考文献：
  名称：

  Anion sensor based on the indoaniline–thiourea system

  摘要：

  A new chromogenic indoaniline-thiourea-based sensor was designed to recognize anions in an organic solvent through complementary intermolecular hydrogen bonding. Complexed anions cause significant disturbance to the intramolecular hydrogen-bonded structure of the sensor, which then induces color and UV-vis spectral changes. This sensor allows for selective colorimetric detection of tetrahedral oxoanions (HSO4- and H2PO4-). (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(02)01455-7

文献信息

• An Azophenol-Based Chromogenic Anion Sensor
  作者：Dong Hoon Lee、Kwan Hee Lee、Jong-In Hong

  DOI：10.1021/ol006690t

  日期：2001.1.1

  [GRAPHICS]A new chromogenic azophenol-thiourea based anion sensor, 2, has been developed. This system allows for the selective colorimetric detection of F-, H2PO4-, and AcO-. Selectivity trends turned out to be dependent upon guest basicity and conformational complementarity between 2 and the guest.