Plane-wave density functional theory has been applied to determine the strengths of hydrogen bonds in the phase I crystal structures of ammonia and urea. For ammonia, each component of the trifurcated hydrogen bond has been found to be almost as strong as a standard N-H.N interaction, and for urea the strengths of the two different N-H.O interactions have been determined by a quantum mechanical...

IN THE TITLE COMPOUND [SYSTEMATIC NAME: 1-(3-phenyl-prop-2-eno-yl)thio-urea], C(10)H(10)N(2)OS, the acetyl-thio-urea fragment and the phenyl ring adopt an E configuration. The roughly planar but-2-enoyl-thio-urea fragment [maximum deviation = 0.053 (3) Å] forms a dihedral of 10.54 (11)° with the phenyl ring. An intra-molecular N-H⋯O hydrogen bond generates an S(6) ring. In the crystal, mol-ecul...

In the title compound, C(15)H(19)ClN(2)OS, the dihedral angle between the amide and thio-urea fragments is 58.07 (17)°. The cyclo-hexane group adopts a chair conformation and is twisted relative to the thio-urea fragment, forming a dihedral angle of 87.32 (18)°. In the crystal, N-H⋯S hydrogen bond links the mol-ecules into chains running parallel to the a-axis direction.

The title compound, C(11)H(14)N(2)O(2)S, was synthesized from furoyl isothio-cyanate and piperidine in dry acetone. The thio-urea group is in the thio-amide form. The thio-urea group makes a dihedral angle of 53.9 (1)° with the furan carbonyl group. In the crystal structure, mol-ecules are linked by inter-molecular N-H⋯O hydrogen bonds, forming one-dimensional chains along the c axis. An intram...

The mechanism of the denaturing effects of urea and the guanidinium ion on proteins is still an unsolved and important problem in protein chemistry. Changes in the hydrogen bond network of water in the first hydration shell of urea and guanidinium were analyzed in terms of the random network model using Monte Carlo simulations. Bulk water consists of two populations of hydrogen bonds: a predomi...

Aqueous solvation of small amphiphilic molecules exhibits a unique and complex dynamics, that is only partially understood. A recent series of studies on the hydration of small organic compounds, such as tetramethylurea (TMU), trimethylamine N-oxide (TMAO) and urea, has provided strong evidence of a slowdown of the dynamics of the hydrating water molecules. However, the mechanism of this slowdo...

The title compound, C(15)H(10)ClN(3)OS(2), adopts a cis-trans configuration across the thio-urea C-N bonds with respect to the positions of the benzothia-zole and 4-chloro-benzoyl groups relative to thiono S atom. An intra-molecular N-H⋯O hydrogen bond is present. In the crystal structure, mol-ecules are linked by a weak inter-molecular N-H⋯S hydrogen bond, forming centrosymmetric dimers.

The title compound, C(21)H(19)N(3)O(2)S, exists in the thione form. The configuration about the C=N bond is E. The hydrazinecarbothio-amide unit adopts an almost planar arrangement, with maximum deviations of 0.016 (3) and -0.016 (2) Å for the two thio-urea N atoms. An intra-molecular O-H⋯N hydrogen bond occurs. Weak inter-molecular N-H⋯S, C-H⋯O and C-H⋯π inter-actions are observed in the cryst...

The crystal structure of the title compound, C(14)H(8)Cl(4)N(2)OS, is composed of discrete mol-ecules with bond lengths and angles quite typical for thio-urea compounds of this class. The plane containing the central SONNCC atom set subtends a dihedral angle of 31.47 (3)° with the benzene ring. An intra-molecular N-H⋯O hydrogen bond stabilizes the mol-ecular conformation and the mol-ecules form...