Spectroscopic investigation (FT-IR and FT-Raman), vibrational assignments, HOMO-LUMO, NBO, MEP analysis and molecular docking study of 2-[(4-chlorobenzyl)sulfanyl]-4-(2-methylpropyl)-6-(phenylsulfanyl)-pyrimidine-5-carbonitrile, a potential chemotherapeutic agent.

Vibrational spectral analysis of 2-[(4-chlorobenzyl)sulfanyl]-4-(2-methylpropyl)-6-(phenylsulfanyl)-pyrimidine-5-carbonitrile was carried out using FT-IR and FT-Raman spectroscopic techniques. The equilibrium geometry and vibrational wave numbers have been computed using density functional B3LYP method with 6-311++G(d,p)(5D,7F) as basis set. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using NBO analysis. The nonlinear optical behavior of the title compound is also theoretically predicted. From the MEP, it is evident that the negative charge covers the C≡N group and the positive region is over the phenyl and the pyrimidine rings. From the potential energy scan it is clear that the lone pairs of the sulfur atom prefer to point away from the pyrimidine ring and the C≡N group resulting with two possible minimum conformations at the N4C8S1C25 angle equal nearly 0° or 150°. Molecular docking results suggest that the compound might exhibit inhibitory activity against GPb and may act as potential anti-diabetic compound.

2-Meth-oxy-4,6-di-phenyl-nicotino-nitrile.

In the title compound, C19H14N2O, the phenyl rings form dihedral angles of 10.90 (10) and 42.14 (6)° with pyridine ring and an angle of 35.7 (2)° with each other. The orientation of the meth-oxy group is defined by the C-O-C-N torsion angle of 4.9 (2)°.

(Adamantan-1-yl)(phenyl-sulfan-yl)methanone.

Two independent mol-ecules (A and B) comprises the asymmetric unit of the title ester, C(17)H(20)OS. The phenyl ring is inclined with respect to the thio-carboxyl group, forming dihedral angles of 58.95 (6) (in mol-ecule A) and 62.28 (6)° (in mol-ecule B). In each independent mol-ecule, one adamantyl methyl-ene C atom is nearly coplanar with the thio-carboxyl group. The major difference between mol-ecules A and B relates to the relationship between the S atom and the coplanar adamantyl methyl-ene C atom [C(a)-C(q)-C(c)-S torsion angles = 178.25 (8) and 6.81 (13)°, respectively; C(a) = adamantyl methyl-ene C atom, C(q) = quaternary C atom and C(c) = carbonyl C atom], whereby the S atom in mol-ecule A has an anti relationship with the methyl-ene C atom and in mol-ecule B, the S atom is syn. In the crystal, C-H⋯π inter-actions are formed leading to supra-molecular layers in the ac plane.

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

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].