The title compound, C(14)H(9)Cl(3)N(2)OS, has bond lengths and angles which are quite typical for thio-urea compounds of this class. The mol-ecule exists in the solid state in its thione form with typical thio-urea C=S and C=O bond lengths, as well as shortened C-N bonds. An intra-molecular N-H⋯O hydrogen bond stabilizes the mol-ecular conformation. Inter-molecular N-H⋯S hydrogen bonds link the...

Thioredoxin contains a single disulfide bond that can be reduced without perturbing significantly the structure of the enzyme. Upon reduction of the disulfide, protein stability decreases. We have experimentally tested the expected linkage relationship between disulfide bond formation and protein stability for thioredoxin. In order to do this, it is necessary to measure the equilibrium constant...

To understand the underlying mechanisms of significant differences in dissociation rate constant among different inhibitors for HIV-1 protease, we performed steered molecular dynamics (SMD) simulations to analyze the entire dissociation processes of inhibitors from the binding pocket of protease at atomistic details. We found that the strength of hydrogen bond network between inhibitor and the ...

Glycolaldehyde, produced from cracking of glucose, was tested as a substitute for formaldehyde in urea-based wood adhesives. Initially, different parameters (water content, aldehyde/urea-ratio, curing temperature, and time) were screened to identify the optimal conditions providing highest bond strength. Afterwards, system reformulated 2-component compared urea-formaldehyde system, which showed...

The mechanism by which urea and guanidinium destabilize protein structure is controversial. We tested the possibility that these denaturants form hydrogen bonds with peptide groups by measuring their ability to block acid- and base-catalyzed peptide hydrogen exchange. The peptide hydrogen bonding found appears sufficient to explain the thermodynamic denaturing effect of urea. Results for guanid...

In the title compound, C(14)H(9)Cl(2)N(3)O(3)S·C(3)H(7)NO, the two aromatic rings enclose a dihedral angle of 32.93 (12)°. The thiourea mol-ecule exists in its thione form in the solid state with typical C=S and C-N bond lengths. In the crystal, N-H⋯O hydrogen bonds exist between the thio-urea and carbonyl groups on the same and neighboring mol-ecules. In addition, each dimethyl-formamide solva...

We here report a computational approach on the mechanism of allylicamination reactions using allyl-alcohols and amines as the substrates and phosphoramidite palladium catalyst 1a, which operates in the presence of catalytic amount of 1,3-diethylurea as a co-catalyst. DFT calculations showed a cooperative hydrogen-bonding array between the urea moiety and the hydroxyl group of the allyl alcohol,...

A hydrogen-bond donating MOF catalyst based on the framework, containing both urea-functionalized dicarboxylate and biphenyl-4,4'-dicarboxylate struts, was synthesized by a de novo route. The mixed strut framework has larger pore sizes and improved catalytic activity for Henry reactions than the pure strut analogue, which contains only the urea-functionalized dicarboxylate linker.

The strategic incorporation of internal Lewis acids onto urea scaffolds gives rise to a family of tunable hydrogen bond donor catalysts. The nature of the Lewis acid and associated ligands affects the urea polarization, acidity, and activity in reactions of nitrocyclopropane carboxylates and nitrodiazoesters.

In the title compound, C(7)H(7)BrN(2)O, both the urea moiety [maximum deviation 0.003 (2) Å] and the benzene ring are essentially planar [maximum deviation 0.003 (2) Å] but are rotated with respect to each other by a dihedral angle of 47.8 (1)°. The crystal assembly is stabilized by N-H⋯O hydrogen bonds between all NH protons as conventional hydrogen bond donors and the C=O oxygen as a trifurca...