チオパラバン酸誘導体合成試行から得られたカルバモチオイルアセトアミドとチオカルボニルジアセトアミドの1:1共結晶における超分子構造
During an attempted microwave-assisted one-pot synthesis of thioparabanic acid as a heterocyclic precursor, a 1:1 cocrystal of N-carbamothioylacetamide (NCTA) and N,N'-thiocarbonyldiacetamide (NNTCA) was unexpectedly obtained. The cocrystal adopts triclinic symmetry and is stabilized by both inter- and intramolecular hydrogen bonding via C=O···H and C=S···H interactions. Density functional theory (DFT) calculations were performed to evaluate the antioxidant potential of the cocrystal and its individual components. Computed redox potentials indicated that NCTA and NNTCA exhibit antioxidant activity comparable to ascorbic acid in a one-electron transfer mechanism, whereas ascorbic acid demonstrated a clear advantage in two-electron transfer processes. The findings suggest potential biological relevance of these compounds as antioxidant candidates.
DFT-computed redox potentials indicate that NCTA and NNTCA can donate electrons comparably to ascorbic acid in a one-electron transfer process, suggesting antioxidant capacity through electron transfer mechanisms.
This is basic research at the cellular or molecular level. For human application, inhalation is the most promising delivery route, but inhalation carries explosion risk and concentration matters (empirical LFL of 10%; high-concentration devices are not recommended).
See also:
https://h2-papers.org/en/papers/32995653