Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-Benzyl-5-butyl-1,3,5-thia-diazinane-2-thione.

ABSTRACT: In the title compound, C(14)H(20)N(2)S(2), the 1,3,5-thia-diazinane-2-thione ring adopts an envelope conformation. The S=C bond length is 1.6776?(15)?Å, whereas the S-C bond lengths are 1.7470?(15) and 1.8479?(17)?Å. The intramolecular C-H?S hydrogen bond between the thione and the benzyl units along with the C-H?? interaction between the butyl group and the centroid of the benzene ring may be effective in stabilizing the molecule.

SUBMITTER: Arfan M

PROVIDER: S-EPMC2968617 | biostudies-literature | 2009 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3-Benzyl-5-butyl-1,3,5-thia-diazinane-2-thione.

Arfan Mohammad M Tahir M Nawaz MN Shah Muhammad Ishaq Ali MI Iqbal Mohammad S MS

Acta crystallographica. Section E, Structure reports online 20090206 Pt 3

In the title compound, C(14)H(20)N(2)S(2), the 1,3,5-thia-diazinane-2-thione ring adopts an envelope conformation. The S=C bond length is 1.6776 (15) Å, whereas the S-C bond lengths are 1.7470 (15) and 1.8479 (17) Å. The intramolecular C-H⋯S hydrogen bond between the thione and the benzyl units along with the C-H⋯π interaction between the butyl group and the centroid of the benzene ring may be effective in stabilizing the molecule. ...[more]

PMID: 21582139

Similar Datasets

2-Propyl-4H-thia-zolo[3,2-a][1,3,5]triazine-4-thione.

Project description:In the title compound, C(8)H(9)N(3)S(2), the n-propyl chain is disordered over two orientations (site-occupancy ratio = 0.522:0.478) and is roughly perpendicular to the fused thia-zolotriazine system. The angle between the fused ring and the propyl chain is 83.6 (1)° [ 82.2 (1)° for the disordered chain]. The structure is stabilized by C-H⋯N hydrogen bonds.

| S-EPMC2961019 | biostudies-literature

4,6-Dihy-droxy-4,6-dimethyl-1,3-diazinane-2-thione.

Project description:In the title compound, C(6)H(12)N(2)O(2)S, the heterocyclic ring has a sofa conformation. The mol-ecular conformation is stabilized by an intra-molecular O-H⋯O hydrogen-bond inter-action with graph-set motif S(6). In the crystal, mol-ecules are linked by O-H⋯S, N-H⋯S and N-H⋯O hydrogen-bond inter-actions, forming an extended two-dimensional framework parallel to the ac plane.

| S-EPMC3200700 | biostudies-literature

5-[(E)-(5-Bromo-2-hy-droxy-benzyl-idene)amino]-1,3,4-thia-diazole-2(3H)-thione.

Project description:In the title mol-ecule, C(9)H(6)BrN(3)OS(2), the dihedral angle between the benzene ring and the five-membered ring is 5.5?(3)°. An intra-molecular O-H?N hydrogen bond forms an S(6) ring motif. In the crystal, N-H?S hydrogen bonds link mol-ecules into centrosymmetric dimers creating R(2) (2)(8) ring motifs. In addition, there are inter-molecular S?S [3.430?(2)?Å] contacts. The crystal used was a non-merohedral twin with a ratio of 0.113?(3):0.887?(3) for the components.

| S-EPMC3239069 | biostudies-literature

(E)-5-[(3-Eth-oxy-2-hy-droxy-benzyl-idene)amino]-1,3,4-thia-diazole-2(3H)-thione.

Project description:In the title compound, C(11)H(11)N(3)O(2)S(2), the dihedral angle between the benzene ring and the five-membered ring is 6.85?(9)°. An intra-molecular O-H?N hydrogen bond makes an S(6) ring motif. In the crystal, mol-ecules are linked through bifurcated N-H?(O,O) hydrogen bonds with R(1) (2)(5) ring motifs, forming chains along the b axis. A short C?S contact [3.3189?(19)?Å], which is shorter than the sum of the van der Waals radii of these atoms (3.50?Å), occurs in the structure. The crystal structure is further stabilized by C-H?N hydrogen bonding and ?-? inter-actions [centroid-centroid distance = 3.7649?(12)?Å].

| S-EPMC3239070 | biostudies-literature

(E)-5-[(2-Hy-droxy-5-meth-oxy-benzyl-idene)amino]-1,3,4-thia-diazole-2(3H)-thione.

Project description:In the title thione-Schiff base compound, C(10)H(9)N(3)O(2)S(2), the dihedral angle between the benzene ring and the five-membered ring is 6.69 (8)°. An intra-molecular O-H⋯N hydrogen bond forms an S(2) (2)(6) ring. In the crystal, inversion dimers linked by pairs of N-H⋯S inter-actions occur, generating R(2) (2)(8) ring motifs. The crystal structure features a S⋯S contact [3.3776 (7) Å], which is significantly shorter than the sum of the van der Waals radii (3.7 Å). The crystal structure also features C-H⋯O and π-π inter-actions [centroid-centroid distances = 3.4636 (9)-3.808 (1) Å].

| S-EPMC3238963 | biostudies-literature

(E)-5-[(2-Hy-droxy-3-meth-oxy-benzyl-idene)amino]-1,3,4-thia-diazole-2(3H)-thione.

Project description:In the title compound, C(10)H(9)N(3)O(2)S(2), the dihedral angle between the benzene ring and the five-membered ring is 1.54 (13)°. An intra-molecular O-H⋯N hydrogen bond makes an S(6) ring. In the crystal, mol-ecules are linked together through bifurcated N-H⋯(O,O) hydrogen bonds having R(1) (2)(5) ring motifs, forming chains along the b axis. The crystal structure also features π-π inter-actions, with centroid-centroid distances of 3.699 (3)-3.767 (3) Å.

| S-EPMC3239138 | biostudies-literature

(Acetato-κO)(acetato-κO,O')bis-(1,3-diazinane-2-thione-κS)cadmium(II).

Project description:In the title complex, [Cd(CH(3)COO)(2)(C(4)H(8)N(2)S)(2)], the Cd(II) cation is coordinated by three acetate O atoms and two S atoms of Diaz [Diaz = 1,3-diazinane-2-thione = 3,4,5,6-tetra-hydro-pyrimidine-2(1H)-thione]. The Cd(II) coordination is augmented by one considerably longer Cd-O bond of 2.782 (3) Å to a carboxyl-ate O atom. The resulting coordination polyhedron around the Cd(II) cations can be described as a highly distorted octa-hedron. The Diaz ligand and the acetate anions are linked by N-H⋯O hydrogen-bonding inter-actions.

| S-EPMC3515111 | biostudies-literature

(2Z)-2-Benzyl-idene-4-n-butyl-3,4-di-hydro-2H-1,4-benzo-thia-zin-3-one.

Project description:In the title compound, C19H19NOS, the six-membered hetero-cyclic ring of the benzo-thia-zine fragment exhibits a screw boat conformation. The plane of the fused benzene ring makes a dihedral angle of 72.38?(12)° with that of the terminal phenyl ring, and is nearly perpendicular to the mean plane formed by the atoms through the n-butyl chain, as indicated by the dihedral angle of 88.1?(2)°. In the crystal, mol-ecules are linked by C-H?O inter-actions to form supra-molecular chains along [110].

| S-EPMC4051051 | biostudies-literature

3-tert-Butyl-1H-isochromene-1-thione.

Project description:The title compound, C(13)H(14)OS, crystallizes with two independent mol-ecules in the asymmetric unit. The unit cell contains three voids of 197?Å(3), but the residual electron density (highest peak = 0.24?e?Å(-3) and deepest hole = -0.18?e?Å(-3)) in the difference Fourier map suggests no solvent mol-ecule occupies this void. The crystal structure is stabilized by ?-? inter-actions between the isocoumarin ring systems, with centroid-centroid distances of 3.6793?(14) and 3.6566?(15)?Å.

| S-EPMC2979407 | biostudies-literature

3-Benzhydryl-1,3,4-thia-diazole-2(3H)-thione.

Project description:In the title compound, C15H12N2S2, the two phenyl rings and the planar (r.m.s. deviation = 0.002?Å) thia-diazole ring adopt a propeller conformation about the central C-H axis with H-C-C-C(phen-yl) torsion angles of 44 and 42° and an H-C-N-C(thia-diazole) torsion angle of 28°. Intra-molecular C-H?S and C-H?N contacts are observed. In the crystal, centrosymmetrically related mol-ecules associate through C-H?? inter-actions. These are connected into a supra-molecular chain along [101] by C-H?N inter-actions.

| S-EPMC3884419 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data