An efficient and convenient procedure for the synthesis of 3,4-dihydropyrimidin-2(1H)-ones and thiones by condensation of 1,3-dicarbonyl compounds, Aromatic and aliphatic aldehydes, and urea or thiourea in the presence of catalytic amount of Brønsted acidic ionic liquid 3-methyl-1-sulfonic acid imidazolium chloride {[Msim]Cl} under thermal solvent-free conditions reacted easily to afford the co...

It is demonstrated that even unsubstituted cationic ligands, namely the known diazoniadibenzochrysenes (, ) and the so far unreported tetraazoniapentaphenopentaphene (), stabilize quadruplex DNA upon association; the ligand exhibits essentially the same affinity towards the quadruplex as does 5,10,15,20-tetrakis(1-methyl-4-pyridyl)-21H,23H-porphine, however, with a significantly higher selectiv...

The PM3 quantum-mechanical method is able to model the magic water clusters (H20),, and (H20)&+. Results indicate that the H30+ ion is tightly bound within the (H20),, cluster by multiple hydrogen bonds, causing deformation to the symmetric (HzO),, pentagonal dodecahedron structure. The structures, energetics, and hydrogen bond patterns of six local minima (H20)21H+ clusters are presented.

Metal complexes with the anion of 1-R-tetrazolethiones have been prepared by reactions of chlorido complexes with 1-R-tetrazole-5-thionate [1, 2]. The preparation of metal complexes with these heterocycles by [2+3] cycloaddition of azido complexes with organic isothiocyanates has been intensively studied [3 – 6], recently by Kim [5], Mohr [6] and their coworkers. S-coordination of these heteroc...

Three-dimensional pharmacophore hypotheses were built from a set of 10 octopamine (OA) agonist 1-arylimidazole-2(3H)-thiones (AIHTs) and 1-arylimidazolidine2-thiones (AITs). Among the ten common-featured models generated by program Catalyst/HipHop, a hypothesis including a hydrophobic aromatic (HpAr), three hydrophobic aliphatic (HpAl) and a hydrogen-bond acceptor lipid (HBAl) features was cons...

NPP3 inhibitors are promising therapeutic agents due to their potential as anti-cancer, anti-metastatic and anti-neurodegenerative drugs. We have identified the first potent and selective inhibitors of human NPP3. We have also estimated the biochemical properties of the main NPP family members that can hydrolyse nucleotides using p-nitrophenyl-5'-thymidine monophosphate as substrate. Km values ...

Acylation of 2-aminothiobenzamide or 2-methylaminothiobenzamide with substituted benzoyl chlorides has been used to synthesise the corresponding 2-benzoylaminothiobenzamides whose subsequent sodium methoxide-catalysed ring closure gives the corresponding quinazoline-4-thiones. These compounds were characterised by means of their Hand C-NMR spectra. The preferred tautomeric form of selected comp...

Short synthetic routes to a range of BEDT-TTF derivatives functionalised with two, four or eight hydroxyl groups are reported, of interest because of their potential for introducing hydrogen bonding between donor and anion into their radical cation salts. The cycloaddition of 1,3-dithiole-2,4,5-trithione with alkenes to construct 5,6-dihydro-1,3-dithiolo[4,5-b]1,4-dithiin-2-thiones is a key ste...

A number of 1,4-dihydropyridine derivatives (9a?d, 10a?d and 11a?d) were designed synthesized by the reaction 1,3,4-oxadiazole-5-thiones 1,2,4-triazole-5-thiones to 2,6-dibromomethyl-3,5-diethoxycarbonyl-4-(3- -nitrophenyl)-1,4-dihydropyridine. The compounds characterized using FT-IR, 1H-NMR, 13C-NMR spectral data, ESI-MS elemental analysis. cytotoxicity was evaluated in human breast cancer (MC...

All non-H atoms of the title compound, C(6)H(7)N(3)OS, which exists in the thione form, lie in a common plane (r.m.s. of non-H atoms = 0.08 Å). The amino group of the -NH-NH(2) substituent forms an intra-molecular hydrogen bond to the S atom. The terminal -NH(2) group is pyramidally coordinated; it forms a weak N-H⋯O and a weak N-H⋯S hydrogen bond. Furthermore, the N atom is an acceptor for a C...