Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1-(6-Methyl-4-phenyl-2-sulfanyl-idene-1,2,3,4-tetrahydro-pyrimidin-5-yl)ethanone.

ABSTRACT: In the title compound, C(13)H(14)N(2)OS, the heterocyclic ring adopts a flattened boat conformation with the plane through the four coplanar atoms making a dihedral angle of 86.90 (13)° with the phenyl ring, which adopts an axial orientation. The thionyl, acetyl and methyl groups all have equatorial orientations. Inter-molecular N-H⋯O, N-H⋯S and C-H⋯O hydrogen bonds are found in the crystal structure.

SUBMITTER: Anuradha N

PROVIDER: S-EPMC3007977 | biostudies-literature | 2010 Aug

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1-(6-Methyl-4-phenyl-2-sulfanyl-idene-1,2,3,4-tetrahydro-pyrimidin-5-yl)ethanone.

Anuradha N N Thiruvalluvar A A Chitra S S Pandiarajan K K Butcher R J RJ

Acta crystallographica. Section E, Structure reports online 20100811 Pt 9

In the title compound, C(13)H(14)N(2)OS, the heterocyclic ring adopts a flattened boat conformation with the plane through the four coplanar atoms making a dihedral angle of 86.90 (13)° with the phenyl ring, which adopts an axial orientation. The thionyl, acetyl and methyl groups all have equatorial orientations. Inter-molecular N-H⋯O, N-H⋯S and C-H⋯O hydrogen bonds are found in the crystal structure. ...[more]

PMID: 21588635

Similar Datasets

1-(6-Methyl-3-phenyl-2-sulfanyl-idene-1,2,3,4-tetra-hydro-pyrimidin-5-yl)ethanone.

Project description:In the title compound, C(13)H(14)N(2)OS, four C atoms of the phenyl ring are disordered over two sets of sites in a 0.60 (3):0.40 (3) ratio. The heterocyclic ring is essentially planar (r.m.s. deviation = 0.017 Å) and forms dihedral angles of 82.0 (2) and 79.3 (3)°, respectively, with the major and minor occupancy components of the phenyl ring. The crystal packing features N-H⋯O hydrogen bonds, which link the mol-ecules into C(6) chains running parallel to the b axis.

| S-EPMC3274973 | biostudies-literature

1-[4-(4-Fluoro-phen-yl)-6-methyl-2-sulfanyl-idene-1,2,3,4-tetra-hydro-pyrimidin-5-yl]ethanone.

Project description:In the title mol-ecule, C(13)H(13)FN(2)OS, the heterocyclic ring adopts a slightly distorted flattened boat conformation, and the plane through the four coplanar atoms makes a dihedral angle of 87.45 (14)° with the benzene ring. The thione, acetyl and methyl groups lie on the opposite side of the heterocyclic mean plane to the fluorophenyl group, which has an axial orientation. N-H⋯O, N-H⋯S, C-H⋯F and C-H⋯O inter-molecular hydrogen bonds and a weak C-H⋯π inter-action involving the benzene ring are found in the crystal structure.

| S-EPMC3435653 | biostudies-literature

1-[4-(4-Isopropyl-phen-yl)-6-methyl-2-sulfanyl-idene-1,2,3,4-tetra-hydro-pyrimidin-5-yl]ethanone.

Project description:In the title mol-ecule, C(16)H(20)N(2)OS, the heterocyclic ring adopts a slightly distorted flattened boat conformation, and the plane through the four coplanar atoms makes a dihedral angle of 86.98 (6)° with the benzene ring. The thione, acetyl and methyl groups lie on the opposite side of the heterocyclic mean plane to the isopropylphenyl group which has an axial orientation. A weak intra-molecular C-H⋯O hydrogen bond is observed. In the crystal, molecules are linked via N-H⋯O, N-H⋯S and C-H⋯S hydrogen bonds.

| S-EPMC3435669 | biostudies-literature

6-Methyl-3-phenyl-2-sulfanyl-idene-1,2,3,4-tetra-hydro-quinazolin-4-one.

Project description:The title compound, C(15)H(12)N(2)OS, exists as the thione tautomer in the solid state. The phenyl group is almost perpendicular [dihedral angle = 87.96 (5)°] to the fused ring system (r.m.s. deviation = 0.036 Å for 13 ring and exocyclic non-H atoms). In the crystal, centrosymmetric dimers, sustained by pairs of N-H⋯S hydrogen bonds, are connected into layers parallel to (-101) by C-H⋯O and C-H⋯S inter-actions.

| S-EPMC3297914 | biostudies-literature

6-(2-Methyl-prop-yl)-4-oxo-2-sulfanyl-idene-1,2,3,4-tetra-hydro-pyrimidine-5-carbonitrile.

Project description:The title thio-uracil derivative, C(9)H(11)N(3)OS, exists in the thione form. The six atoms comprising the ring are almost coplanar [r.m.s. deviation = 0.015?Å] and the 2-methyl-propyl group lies approximately perpendicular to this plane [the N-C-C-C torsion angle is 72.88?(14)°]. Linear supra-molecular chains along [001] sustained by N-H?O and N-H?S hydrogen bonding feature in the crystal packing.

| S-EPMC3295462 | biostudies-literature

Methyl 4-(4-hy-droxy-phen-yl)-6-methyl-2-sulfanyl-idene-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

Project description:In the title mol-ecule, C13H14N2O3S, the di-hydro-pyrimidine ring is in a flattened sofa conformation, with the methine C atom forming the flap. The dihedral angle between the mean plane of the five essentially planar atoms of the di-hydro-pyrimidine ring [maximum deviation = 0.056 (4) Å] and the benzene ring is 89.4 (2)°. The O atom of the carbonyl group is in a trans conformation with respect to the C=C bond of the di-hydro-pyrimidine ring. In the crystal, N-H⋯O and O-H⋯S hydrogen bonds connect mol-ecules, forming a two-dimensional network parallel to (001).

| S-EPMC3998391 | biostudies-literature

Ethyl 6-methyl-2-sulfanyl-idene-4-[4-(trifluoro-meth-yl)phen-yl]-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

Project description:The title compound, C(15)H(15)F(3)N(2)O(2)S, adopts a conformation with an intra-molecular C-H?? inter-action. The dihedral angles between the planes of the 4-(trifluoro-meth-yl)phenyl and ester groups with the plane of the six-membered tetra-hydro-pyrimidine ring are 81.8?(1) and 16.0?(1)°, respectively. In the crystal structure, inter-molecular N-H?S hydrogen bonds link pairs of mol-ecules into dimers and N-H?O inter-actions generate hydrogen-bonded mol-ecular chains along the crystallographic a axis.

| S-EPMC3152077 | biostudies-literature

1-(4-Methyl-phen-yl)-2-(phenyl-sulfon-yl)ethanone.

Project description:In the title compound, C(15)H(14)O(3)S, the benzene and phenyl rings make a dihedral angle of 33.56 (16)°. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds into a layer parallel to the ab plane.

| S-EPMC3343995 | biostudies-literature

Crystal structure of 2-methyl-sulfanyl-1-(thio-morpholin-4-yl)-ethanone.

Project description:In the title compound, C7H13NOS2, the thio-morpholine ring adopts a chair conformation and the bond-angle sum at the N atom is 360°. The dihedral angle between the amide group and the thio-morpholine ring (all atoms) is 36.48 (12)°. In the crystal, C-H⋯O and C-H⋯S hydrogen bonds link adjacent mol-ecules, forming two-dimensional networks extending parellel to the (011) plane.

| S-EPMC4555416 | biostudies-literature

(3-Phenyl-sulfanyl-1-phenyl-sulfonyl-1H-indol-2-yl)methyl acetate.

Project description:In the title compound, C(23)H(19)NO(4)S(2), the indole ring system makes dihedral angles of 89.6 (1) and 84.5 (8)° with the phenyl-sulfonyl and phenyl-sulfanyl rings, respectively. In the crystal, the mol-ecules are linked into C(10) chains running along the c axis by an inter-molecular C-H⋯O hydrogen bond. In addition, the crystal packing is stabilized by C-H⋯π inter-actions.

| S-EPMC3089099 | 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