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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 |

REPOSITORIES: biostudies-literature

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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

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