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2-Methyl-sulfanyl-9H-1,3,4-thia-diazolo[2,3-b]quinazolin-9-one.

ABSTRACT: In the title compound, C(10)H(7)N(3)OS(2), the 16 non-H atoms are almost planar (r.m.s. deviation = 0.037 Å) and the S-bound methyl group is syn to the ketone O atom. In the crystal, centrosymmetrically related mol-ecules are connected by pairs of C-H⋯O inter-actions between the ketone O and methyl H atoms. The dimeric aggregates are connected into a linear supra-molecular chain along the b axis via π-π inter-actions occurring between the five-membered and benzene rings [centroid-centroid distance = 3.6123 (9) Å]. The chains assemble into layers in the bc plane via S⋯S inter-actions involving the endocyclic S atoms [S⋯S = 3.4607 (6) and 3.4792 (6) Å].

SUBMITTER: El-Azab AS

PROVIDER: S-EPMC3393945 | biostudies-literature |

REPOSITORIES: biostudies-literature

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3-Methyl-5-methyl-sulfanyl-1,3,4-thia-diazole-2(3H)-thione.

Project description:The title compound, C(4)H(6)N(2)S(3), has two very similar mol-ecules per asymmetric unit. The nine non-H atoms in each mol-ecule are coplanar, both having comparable r.m.s. deviations of 0.002?Å. The main inter-est in the rather simple structure resides in a survey of very weak (in some cases, borderline) non-bonding inter-actions of various kinds, viz. S?S, C-H??, ?-? [centroid-centroid distance = 3.8958?(13)?Å] and C-S?? [3.7271?(11)?Å], which act as the major driving force for the arrangement of mol-ecules in the structure. The role of long, though highly directional, S?S contacts (d > 3.60?Å), and their relevance to the stability of the structure is discussed.

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N-(5-Methyl-sulfanyl-1,3,4-thia-diazol-2-yl)acetamide.

Project description:In the title compound, C(5)H(7)N(3)OS(2), inversion dimers linked by pairs of N-H⋯N hydrogen bonds occur, forming R(2) (2)(8) ring motifs. These dimers are arranged into chains via inter-molecular C-H⋯O hydrogen bonds between the methylsulfanyl groups and the O atoms of the carbonyl groups. The acetamido-1,3,4-thio-diazole unit is essentially planar [r.m.s. deviation 0.045 (8) Å].

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Project description:The absolute structure of the molecule in the crystal of the title compound, C(17)H(14)N(2)OS, was determined by the refinement of the Flack parameter to 0.0 (2) based on 1011 Friedel pairs. The quinazoline ring is essentially planar, with a maximum deviation of 0.037 (2) Å. The thia-zole ring is distorted from planarity [maximum deviation = 0.168 (2) Å] and adopts a slightly twisted envelope conformation, with the C atom as the flap atom. The central thia-zole ring makes dihedral angles of 7.01 (8) and 76.80 (10)° with the quinazoline and phenyl rings, respectively. The corresponding angle between the quinazoline and phenyl rings is 3.74 (9)°. In the crystal, there are no classical hydrogen bonds but stabilization is provided by weak C-H⋯π inter-actions, involving the centroids of the phenyl rings.

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1-(5-Benzyl-sulfanyl-2,2-dimethyl-2,3-dihydro-1,3,4-thia-diazol-3-yl)-2,2-dimethyl-propan-1-one.

Project description:In the title compound, C(16)H(22)N(2)OS(2), the S atom of the thia-diazole ring and the attached methyl groups are disordered over two orientations with a refined site-occupancy ratio of 0.641?(11):0.359?(11). The thia-diazole ring is in a twist conformation in both disorder components. The mean plane through the thia-diazole ring makes dihedral angles of 77.39?(8) (major component) and 67.45?(11)° (minor component) with the benzene ring. Intra-molecular C-H?N inter-actions generate two S(6) ring motifs. In the crystal, mol-ecules are linked by C-H?O hydrogen bonds into zigzag chains parallel to the b axis.

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2,3-Di-methyl-quinazolin-4(3H)-one.

Project description:The non-H atoms of the title mol-ecule, C10H10N2O, are essentially coplanar, with a maximum deviation of 0.046?(4)?Å for the O atom. In the crystal, mol-ecules are linked by weak C-H?O hydrogen bonds, forming chains along [010]. In addtion, weak C-H?? inter-actions and ?-? stacking inter-actions between benzene and pyrimidine rings, with a centroid-centroid distance of 3.730?(3)?Å, link the chains, forming a two-dimensional network parallel to (001).

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2-Methyl-sulfanyl-1,2,4-triazolo[1,5-a]quinazolin-5(4H)-one.

Project description:The non-H atoms of the title compound, C(10)H(8)N(4)OS, lie approximately in a common plane (r.m.s. deviation = 0.058?Å). In the crystal, two mol-ecules are linked across a center of inversion by a pair of N-H?N hydrogen bonds, forming a a dimer.

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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.

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Crystal structure of 2-amino-5-methyl-sulfanyl-1,3,4-thia-diazol-3-ium chloride monohydrate.

Project description:The title salt, C3H6N3S2 (+)·Cl(-)·H2O, crystallized with two organic cations, two chloride anions and two water mol-ecules in the asymmetric unit. The methyl C atoms deviate from their respective bound ring planes by 0.081 and 0.002?Å. In the crystal, the components are connected via N-H?O, N-H?Cl and O-H?Cl hydrogen bonds, forming sheets lying parallel to (100). The sheets are linked into bilayers by O-H?Cl hydrogen bonds involving the chloride ions and water mol-ecules. Within the bilayers there are ?-? inter-actions [inter-centroid distances = 3.4654?(4) and 3.4789?(4)?Å] involving inversion-related cations.

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Project description:In the title mol-ecule, C(10)H(9)NOS(2), the 2-sulfanyl-idene-thia-zolidin-4-one mean plane and phenyl ring form a dihedral angle of 81.7?(1)°. In the crystal, C-H?? inter-actions link mol-ecules into helical chains in [010].

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3-Ethyl-sulfanyl-5-methyl-1-phenyl-7-(pyrrolidin-1-yl)-1H-pyrimido[4,5-e][1,3,4]thia-diazine.

Project description:In the crystal structure of the title compound, C(18)H(21)N(5)S(2), the thia-diazine six-membered ring and pyrrolidine five-membered ring display boat and envelope conformations, respectively. The crystal structure contains weak C-H⋯N and C-H⋯S hydrogen bonding.

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