Formation, spectral and theoretical studies of 1-(4,4-dimethyl-2,6- dithioxo-1,3,5-triazinan-1-yl)-3-(diethylaminocarbonyl)thiourea

Nasry Jassim Hussien, Siti Fairus Mohd Yusoff, Yang Farina Abdul Aziz, Baidaa K. Al-Rubaye, Mohamad J. Al-Jeboori, Imran Fakhar, Siti Aishah Hasbullah, Mehdi Shihab

Research output: Contribution to journalArticle

Abstract

The reaction of diethylcarbamic chloride (one mole equivalent), ammonium thiocyanate (two mole equivalents) and thiosemicarbazide (one mole equivalent) in an acetone medium resulted in the formation of the unexpected4,4-dimethyl-2,6-dithioxo-1,3,5-triazinan-1-yl)-3-(diethylaminocarbonyl)- thiourea3in 83% yield. The chemical structure of the title compound was confirmed by IR, NMR and elemental analysis. Further, a suggested mechanism has been proposed to illustrate the route for the formation of the title compound. In addition, theoretical evaluations of the stable geometries of compound3were carried out using semi-empirical molecular quantum calculations with the PM3 method.

Original languageEnglish
Pages (from-to)108-114
Number of pages7
JournalJournal of Global Pharma Technology
Volume10
Issue number7
Publication statusPublished - 1 Jan 2018

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Thiourea
Acetone
Chlorides
Theoretical Models
thiocyanic acid
thiosemicarbazide

Keywords

  • Computational calculations
  • Cyclization reaction
  • Spectroscopic analysis
  • Thiosemicarbazone

ASJC Scopus subject areas

  • Pharmaceutical Science

Cite this

Formation, spectral and theoretical studies of 1-(4,4-dimethyl-2,6- dithioxo-1,3,5-triazinan-1-yl)-3-(diethylaminocarbonyl)thiourea. / Hussien, Nasry Jassim; Mohd Yusoff, Siti Fairus; Abdul Aziz, Yang Farina; Al-Rubaye, Baidaa K.; Al-Jeboori, Mohamad J.; Fakhar, Imran; Hasbullah, Siti Aishah; Shihab, Mehdi.

In: Journal of Global Pharma Technology, Vol. 10, No. 7, 01.01.2018, p. 108-114.

Research output: Contribution to journalArticle

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abstract = "The reaction of diethylcarbamic chloride (one mole equivalent), ammonium thiocyanate (two mole equivalents) and thiosemicarbazide (one mole equivalent) in an acetone medium resulted in the formation of the unexpected4,4-dimethyl-2,6-dithioxo-1,3,5-triazinan-1-yl)-3-(diethylaminocarbonyl)- thiourea3in 83{\%} yield. The chemical structure of the title compound was confirmed by IR, NMR and elemental analysis. Further, a suggested mechanism has been proposed to illustrate the route for the formation of the title compound. In addition, theoretical evaluations of the stable geometries of compound3were carried out using semi-empirical molecular quantum calculations with the PM3 method.",
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AU - Hussien, Nasry Jassim

AU - Mohd Yusoff, Siti Fairus

AU - Abdul Aziz, Yang Farina

AU - Al-Rubaye, Baidaa K.

AU - Al-Jeboori, Mohamad J.

AU - Fakhar, Imran

AU - Hasbullah, Siti Aishah

AU - Shihab, Mehdi

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AB - The reaction of diethylcarbamic chloride (one mole equivalent), ammonium thiocyanate (two mole equivalents) and thiosemicarbazide (one mole equivalent) in an acetone medium resulted in the formation of the unexpected4,4-dimethyl-2,6-dithioxo-1,3,5-triazinan-1-yl)-3-(diethylaminocarbonyl)- thiourea3in 83% yield. The chemical structure of the title compound was confirmed by IR, NMR and elemental analysis. Further, a suggested mechanism has been proposed to illustrate the route for the formation of the title compound. In addition, theoretical evaluations of the stable geometries of compound3were carried out using semi-empirical molecular quantum calculations with the PM3 method.

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KW - Spectroscopic analysis

KW - Thiosemicarbazone

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