Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 2-ethyl-quinazoline-4(3H)-thione.

ABSTRACT: In the title compound, C10H10N2S, all non-H atoms are almost coplanar [maximum deviation = 0.103?(1)?Å]. In the crystal, N-H?S inter-actions form R 2 (2)(8) rings linking pairs of mol-ecules related by inversion. The mol-ecular pairs are stacked along [100]. A herringbone arrangement of pairs in the [010] direction forms layers parallel to (010).

SUBMITTER: Alshammari MB

PROVIDER: S-EPMC4186129 | biostudies-literature | 2014 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of 2-ethyl-quinazoline-4(3H)-thione.

Alshammari Mohammed B MB Smith Keith K Hegazy Amany S AS Kariuki Benson M BM El-Hiti Gamal A GA

Acta crystallographica. Section E, Structure reports online 20140801 Pt 9

In the title compound, C10H10N2S, all non-H atoms are almost coplanar [maximum deviation = 0.103 (1) Å]. In the crystal, N-H⋯S inter-actions form R 2 (2)(8) rings linking pairs of mol-ecules related by inversion. The mol-ecular pairs are stacked along [100]. A herringbone arrangement of pairs in the [010] direction forms layers parallel to (010). ...[more]

PMID: 25309275

Similar Datasets

Crystal structure of 1,5-diethyl-1H-1,5-benzodiazepine-2,4(3H,5H)-di-thione.

Project description:In the title compound, C13H16N2S2, the seven-membered ring adopts a boat conformation, with the two phenyl-ene C atoms representing the stern and the methyl-ene C atom as the prow. The thione S atoms and N-bound ethyl groups lie on the opposite side of the mol-ecule to the phenyl-ene ring so that the mol-ecule approximates mirror symmetry. In the crystal, supra-molecular layers in the bc plane are sustained by a pair of C-H⋯S inter-actions to the same S atom acceptor.

| S-EPMC4384617 | biostudies-literature

Crystal structure of 1-ethyl-pyrazolo[3,4-d]pyrimidine-4(5H)-thione.

Project description:In the title compound, C7H8N4S, the methyl C atom is displaced by 1.232 (7) Å from the mean plane of the pyrazolo-[3,4-d]pyrimidine ring system (r.m.s. deviation = 0.007 Å). The N-N-C-Cm (m = meth-yl) torsion angle is -60.3 (6)°. In the crystal, mol-ecules are linked by N-H⋯S hydrogen bonds, generating [010] chains, which are reinforced by C-H⋯N inter-actions. The chains are cross-linked by weak C-H⋯S hydrogen bonds, generating (001) sheets.

| S-EPMC4186190 | biostudies-literature

Crystal structure of 3-amino-2-ethyl-quinazolin-4(3H)-one.

Project description:The mol-ecule of the title compound, C10H11N3O, is planar, including the ethyl group, as indicated by the N-C-C-C torsion angle of 1.5 (2)°. In the crystal, inversion-related mol-ecules are stacked along the a axis. Mol-ecules are oriented head-to-tail and display π-π inter-actions with a centroid-to-centroid distance of 3.6664 (8) Å. N-H⋯O hydrogen bonds between mol-ecules generate a 'step' structure through formation of an R 2 (2)(10) ring.

| S-EPMC4555403 | biostudies-literature

Crystal structure of bis-[1,3,4,5-tetra-methyl-1H-imidazole-2(3H)-thione-?S]chlorido-copper(I).

Project description:The mol-ecular structure of the title compound, [CuCl(C7H12N2S)2], shows a slightly distorted trigonal-planar coordination geometry of the Cu atom. The Cu-Cl bond measures 2.2287?(9)?Å, and the two Cu-S bonds are significantly different from each other, with values of 2.2270?(10) and 2.2662?(10)?Å. Also, the S-Cu-Cl angles differ, with values of 113.80?(4) and 124.42?(4)°, while the S-Cu-S angle is 121.51?(4)°. The two imidazole rings are almost parallel, making a dihedral angle of 2.1?(2)°. In the crystal, the shortest C-H?Cl interactions stabilize a three-dimensional network with molecules linked into centrosymmetric dimers that are stacked along the b-axis direction.

| S-EPMC4257435 | biostudies-literature

Crystal structure of 3,3'-diisopropyl-1,1'-(pyridine-2,6-di-yl)bis-[1H-imidazole-2(3H)-thione].

Project description:In the title compound, C17H21N5S2, the dihedral angles between the central pyridine ring and its pendant imidazole rings are 29.40 (9) and 40.77 (9)°; the pendant rings are twisted in an opposite sense with respect to the central ring. In each case, the S atom is approximately anti to the N atom of the pyridine ring. For both substituents, the H atom attached to the central C atom of the isopropyl group is approximately syn to the S atom in the attached ring. In the crystal, mol-ecules are linked by weak C-H⋯S inter-actions, generating C(5) chains propagating along [001].

| S-EPMC4438837 | biostudies-literature

Quinazoline-2,4(1H,3H)-dione.

Project description:In the title compound, C(8)H(6)N(2)O(2), inter-molecular N-H?O hydrogen bonds involving the amine and carbonyl groups create centrosymmetric dimers between adjacent nearly coplanar mol-ecules. These dimers are further connected by weak N-H?O hydrogen bonds, forming a two-dimensional network. Mol-ecules are packed in the crystal structure with adjacent benzene and pyrimidine rings approximately coplanar; the centroid-centroid separation is 3.863?Å and the dihedral angle between the mean planes is 0.64°, indicating the presence of weak inter-molecular face-to-face ?-? stacking inter-actions.

| S-EPMC2960707 | biostudies-literature

Crystal structure of 4-meth-oxy-quinazoline.

Project description:The title compound, C9H8N2O, is almost planar, with the C atom of the meth-oxy group deviating from the mean plane of the quinazoline ring system (r.m.s. deviation = 0.011?Å) by 0.068?(4)?Å. In the crystal, mol-ecules form ?-? stacks parallel to the b-axis direction [centroid-centroid separation = 3.5140?(18)?Å], leading to a herringbone packing arrangement.

| S-EPMC4257374 | biostudies-literature

1H-Benzimidazole-2(3H)-thione.

Project description:The asymmetric unit of the title compound, C(7)H(6)N(2)S, contains one half-mol-ecule; the C and S atoms of the C=S group lie on a crystallographic mirror plane. In the crystal structure, inter-molecular N-H⋯S hydrogen bonds link the mol-ecules.

| S-EPMC2968823 | biostudies-literature

3,8-Dimethyl-quinazoline-2,4(1H,3H)-dione.

Project description:In the title compound, C(10)H(10)N(2)O(2), all non-H atoms are approximately co-planar with an r.m.s. deviation of 0.016?Å. In the crystal, mol-ecules are linked into inversion dimers by pairs of N-H?O hydrogen bonds. Chains along [010] are buiilt up by ?-? inter-actions [centroid-centroid distance = 3.602?(1)?Å] between the benzene and piperazine rings of adjacent mol-ecules.

| S-EPMC3212315 | biostudies-literature

Crystal structure of 4-methyl-sulfanyl-2-phenyl-quinazoline.

Project description:In the title compound, C15H12N2S, the methylthioquinazoline group is planar with the methyl C displaced by only 0.116?(3)?Å from the plane of the quinazoline moiety. The dihedral angle between the phenyl ring and the quinazoline ring system is 13.95?(5)°. In the crystal, each molecule is linked by ?-? stacking between to two adjacent inversion-related molecules. On one side, the inverted quinazoline groups interact with a centroid-centroid distance of 3.7105?(9)?Å. On the other side, the quinazoline group interacts with the pyrimidine and phenyl rings of the second neighbour with centroid-centroid distances of 3.5287?(8) and 3.8601?(9)?Å, respectively.

| S-EPMC4158504 | 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