Most of the natural products isolated at present are heterocyclic compounds, so heterocyclic compounds occupy an important position in the research of organic chemistry. A compound: 6307-44-4, is researched, SMILESS is SC1=CC(C)=NC(N)=N1, Molecular C5H7N3SJournal, Russian Journal of General Chemistry called Quantum Chemistry, NMR Spectroscopy, and Single-Crystal Diffractometry Methods in the Analysis of Protonation Pathways of 2-Amino-4-benzylsulfanyl-6-methylpyrimidines, Author is Erkin, A. V.; Gurzhiy, V. V.; Krutikov, V. I.; Neporozhneva, O. V., the main research direction is aminomethyl pyrimidinethione benzyl chloride protonation mechanism NMR chem shift.Category: isothiazole.
Protonation pathways of 2-amino-4-benzylsulfanyl-6-methylpyrimidines have been investigated by means of semiempirical PM3 quantum-chem. simulation, 13C NMR spectroscopy, and single-crystal diffractometry methods. In the gas phase and in the bipolar aprotic solvent, the protonation involves the N1 atom. The protonation in the crystalline state is characterized by the formation of a branched system of H-bonds, involving the protons of the amino group besides the mentioned nitrogen atom.
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Reference:
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com