Chylewska, Agnieszka published the artcileAttractive S···π and π-π interactions in the pyrazine-2-thiocarboxamide structure: Experimental and computational studies in the context of crystal engineering and microbiological properties, Name: Pyrazine-2-carbothioamide, the publication is Journal of Molecular Structure (2016), 96-104, database is CAplus.
Pyrazine-2-thiocarboxamide (PTCA) was obtained after recrystallization and was characterized by elemental anal., IR spectroscopy and thermogravimetry. Five dimers of PTCA were found in X-ray diffraction studies. These results were then compared with the known structures of a popular drug, i.e. pyrazine-2-carboxamide (PZA). S···π and π-π interactions were observed in the PTCA crystal structure as a novelty in X-ray measurements and our attention was focused on their role in stabilizing the PCTA structure. The geometry, energy and IR spectra for two conformers (E, Z) of PTCA and five dimers (D1-D5) were calculated for the gas phase with the DFT method at 6-311 + G(d,p) basis set. The results of calculations showed that D1 is the most stable dimer among five dimers of PTCA which were found exptl. Thermal decomposition of PTCA was examined with the use of the TG/IR anal. (20-1000 °C) and the results were discussed. To test the antimicrobial activity of PTCA a biol. assay was performed to determine its potentially pharmaceutical applications. The min. inhibitory (MIC) and minimal bactericidal (fungicidal) concentrations (MBC) for PTCA were determined against six microorganisms.
Journal of Molecular Structure published new progress about 4604-72-2. 4604-72-2 belongs to pyrazines, auxiliary class Pyrazine,Amine,Amide, name is Pyrazine-2-carbothioamide, and the molecular formula is C5H5N3S, Name: Pyrazine-2-carbothioamide.
Referemce:
https://en.wikipedia.org/wiki/Pyrazine,
Pyrazine | C4H4N2 – PubChem