2-[(E)-(2S,5R)-2-Isopropyl-5-methylcyclohexylidene]-N-methylhydrazine-1-carbothioamide

There are two molecules in the asymmetric unit of the title compound, C12H23N3S, which are linked by two strong N—H...S hydrogen bonds, building a non-centrosymmetric dimer with graph-set motif R22(8). The molecules are further connected by N—H...S interactions into a two-dimensional hydrogen-bonded polymeric structure along the [001] direction. The absolute structure is based on the refinement of the Flack parameter

Crystal structure of (E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]-N-ethylhydrazine-1-carbothioamide

In the title compound, C12H15N3O2S, the 1,3-benzdioxole fragment is nearly planar [the maximum deviation being 0.0515 (14) Å], the N—N—C(=S)—N fragment is also nearly planar [the maximum deviation being 0.0480 (10) Å], and the dihedral angle between their mean planes is 23.49 (10)°. In the crystal, molecules are linked by pairs of N—H...S hydrogen bonds, forming inversion dimers. The dimers are stacked along the a axis with neighbouring columns having the same direction; however, the molecules show different orientations leading to a centrosymmetric arrangement. In the crystal, the methylene group of the ethyl substituent and the terminal methyl H atoms are disordered over two sets of sites and were refined using a split model with an occupancy ratio of 0.5:0.5

Crystal structure, Hirshfeld analysis and molecular docking with the vascular endothelial growth factor receptor-2 of (3Z)-5-fluoro-3-(hydroxyimino)indolin-2-one

The reaction between 5-fluoroisatin and hydroxylamine hydrochloride in acidic ethanol yields the title compound, C8H5FN2O2, whose molecular structure matches the asymmetric unit and is nearly planar with an r.m.s. deviation for the mean plane through all non-H atoms of 0.0363 Å. In the crystal, the molecules are linked by N—H...N, N—H...O and O—H...O hydrogen-bonding interactions into a two-dimensional network along the (100) plane, forming rings with R22(8) and R12(5) graph-set motifs. The crystal packing also features weak π–π interactions along the [100] direction [centroid-to-centroid distance 3.9860 (5) Å]. Additionally, the Hirshfeld surface analysis indicates that the major contributions for the crystal structure are the O...H (28.50%) and H...F (16.40%) interactions. An in silico evaluation of the title compound with the vascular endothelial growth factor receptor-2 (VEGFR-2) was carried out. The title compound and the selected biological target VEGFR-2 show the N—H...O(GLU94), (CYS96)N—H...O(isatine) and (PHE95)N—H...O(isatine) intermolecular interactions, which suggests a solid theoretical structure–activity relationship

Crystal structure of N-ethyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylidene)hydrazinecarbothioamide

There are two crystallographically independent molecules in the asymmetric unit of the title compound, C13H17N3S, one of them being disordered over the methyl group [site-occupancy ratio = 0.705 (5):0.295 (5)]. The maximum r.m.s. deviations from the mean plane of the non-H atoms for the tetralone fragments amount to 0.4572 (17) and 0.4558 (15) Å. The N—N—C—N fragments are not planar and torsion angles are −9.4 (2) and 8.3 (2)°. In the crystal, the molecules are linked by weak N—H...S interactions into chains along [100] with graph-set motif C(4) and connected by weak N—H...S and C—H...S interactions, forming R21(10) rings. The Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are the H...H (64.20%), H...S (12.60%) and H...C (12.00%) interactions. The crystal packing resembles a herringbone arrangement when viewed along [001]

Synthesis, crystal structure and Hirshfeld analysis of trans-bis(2-{1-[(6R,S)-3,5,5,6,8,8-hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl]ethylidene}-N-methylhydrazinecarbothioamidato-κ2N2,S)palladium(II) ethanol monosolvate

The reaction between the (R,S)-fixolide 4-methylthiosemicarbazone and PdII chloride yielded the title compound, [Pd(C20H30N3S)2]·C2H6O {common name: trans-bis[(R,S)-fixolide 4-methylthiosemicarbazonato-κ2N2S]palladium(II) ethanol monosolvate}. The asymmetric unit of the title compound consists of one bis-thiosemicarbazonato PdII complex and one ethanol solvent molecule. The thiosemicarbazononato ligands act as metal chelators with a trans configuration in a distorted square-planar geometry. A C—H...S intramolecular interaction, with graph-set motif S(6), is observed and the coordination sphere resembles a hydrogen-bonded macrocyclic environment. Additionally, one C—H...Pd anagostic interaction can be suggested. Each ligand is disordered over the aliphatic ring, which adopts a half-chair conformation, and two methyl groups [s.o.f. = 0.624 (2):0.376 (2)]. The disorder includes the chiral carbon atoms and, remarkably, one ligand has the (R)-isomer with the highest s.o.f. value atoms, while the other one shows the opposite, the atoms with the highest s.o.f. value are associated with the (S)-isomer. The N—N—C(=S)—N fragments of the ligands are approximately planar, with the maximum deviations from the mean plane through the selected atoms being 0.0567 (1) and −0.0307 (8) Å (r.m.s.d. = 0.0403 and 0.0269 Å) and the dihedral angle with the respective aromatic rings amount to 46.68 (5) and 50.66 (4)°. In the crystal, the complexes are linked via pairs of N—H...S interactions, with graph-set motif R22(8), into centrosymmetric dimers. The dimers are further connected by centrosymmetric pairs of ethanol molecules, building mono-periodic hydrogen-bonded ribbons along [011]. The Hirshfeld surface analysis indicates that the major contributions for the crystal cohesion are [atoms with highest/lowest s.o.f.s considered separately]: H...H (81.6/82.0%), H...C/C...H (6.5/6.4%), H...N/N...H (5.2/5.0%) and H...S/S...H (5.0/4.9%)

Crystal structure of (2E)-3-[4-(dimethylamino)phenyl]-1-(thiophen-2-yl)prop-2-en-1-one

The equimolar reaction between 4-(dimethylamino)benzaldehyde and 2-acetylthiophene in basic ethanolic solution yields the title compound, C15H15NOS, whose molecular structure matches the asymmetric unit. The molecule is not planar, the dihedral angle between the aromatic and the thiophene rings being 11.4 (2)°. In the crystal, molecules are linked by C—H...O and weak C—H...S interactions along [100], forming R22(8) rings, and by weak C—H...O interactions along [010], forming chains with a C(6) graph-set motif. In addition, molecules are connected into centrosymmetric dimers by weak C—H...π interactions, as indicated by the Hirshfeld surface analysis. The most important contributions for the crystal structure are the H...H (46.50%) and H...C (23.40%) interactions. The crystal packing resembles a herringbone arrangement when viewed along [100]. A molecular docking calculation of the title compound with the neuraminidase enzyme was carried out. The enzyme shows (ASN263)N—H...O, (PRO245)C—H...Cg(thiophene ring) and (AGR287)C—H...N intermolecular interactions with the title compound. The crystal structure was refined as a two-component twin with a fractional contribution to the minor domain of 0.0181 (8)

Crystal structure of (E)-2-[(2S,5R)-2-isopropyl-5-methylcyclohexylidene]hydrazine-1-carbothioamide

The title compound, C11H21N3S, consists of a menthone moiety attached to an extended thiosemicarbazone group with the N—N—C—N torsion angle being 11.92 (16)°. The cyclohexane ring has a chair conformation and the conformation about the C=N bond is E. In the crystal, molecules are linked via pairs of N—H...S hydrogen bonds, forming chains along the a axis. The absolute structure could be assigned with reference to the starting material, i.e. enantiopure (−)-menthone [Flack parameter = 0.05 (5)]

1-(2 H -1,3-Benzodioxol-5-yl)ethanone thiosemicarbazone

In the title compound, C10H11N3O2S, the 1,3-benzodioxole and hydrazinecarbothioamide fragments are nearly planar [(mean deviations from planarity for non-H atoms of 0.0325 (12) Å and 0.0707 (10) Å, respectively] and subtend a dihedral angle of 29.06 (5)°. In the crystal, molecules are linked by pairs of almost linear N-H...S hydrogen bonds, forming inversion dimers. These dimers are additionally connected by weaker and strongly bent N-H...S interactions into chains along [101]. There is one additional weak N-H...O contact which, if considered as an interaction, leads to the formation of a three-dimensional network