Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 1-(cyclo-pentyl-idene-amino)-3-(prop-2-en-1-yl)thio-urea.

ABSTRACT: In the title compound, C9H15N3S, the cyclo-pentyl ring adopts an envelope conformation with one of the methyl-ene C atoms as the flap. The thio-semicarbazide fragment is almost planar (r.m.s. deviation = 0.038?Å) and a short intra-molecular N-H?N contact occurs. In the crystal, mol-ecules are linked into helical (41 symmetry) chains propagating in [001] by N-H?N and N-H?S hydrogen bonds. A very weak C-H?S inter-action is also observed.

SUBMITTER: Mohamed SK

PROVIDER: S-EPMC4719883 | biostudies-other | 2015 Dec

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

Crystal structure of 1-(cyclo-pentyl-idene-amino)-3-(prop-2-en-1-yl)thio-urea.

Mohamed Shaaban K SK Mague Joel T JT Akkurt Mehmet M Hassan Alaa A AA Abdel-Aziz Ahmed T AT Albayati Mustafa R MR

Acta crystallographica. Section E, Crystallographic communications 20151111 Pt 12

In the title compound, C9H15N3S, the cyclo-pentyl ring adopts an envelope conformation with one of the methyl-ene C atoms as the flap. The thio-semicarbazide fragment is almost planar (r.m.s. deviation = 0.038 Å) and a short intra-molecular N-H⋯N contact occurs. In the crystal, mol-ecules are linked into helical (41 symmetry) chains propagating in [001] by N-H⋯N and N-H⋯S hydrogen bonds. A very weak C-H⋯S inter-action is also observed. ...[more]

PMID: 26870530

Similar Datasets

1-[(Cyclo-hexyl-idene)amino]-3-(prop-2-en-1-yl)thio-urea.

Project description:The asymmetric unit of the title compound, C10H17N3S, consists of three symmetry-independent mol-ecules with distinctly different conformations, as indicated for example by the C-N-C-C torsion angles of -155.9?(3), 89.9?(3) and 81.1?(4)° along the bond between thio-urea and allyl units. In the crystal, mol-ecules are connected via N-H?N and N-H?S hydrogen bonds into chains extending along [110] that are further associated through C-H?N inter-actions into layers parallel to (001). The allyl group in one of the independent mol-ecules is disordered over two sets of sites with an occupancy ratio of 0.853?(6):0.147?(6).

| S-EPMC4120545 | biostudies-literature

1-{[(Z)-Cyclo-pentyl-idene]amino}-3-phenyl-thio-urea.

Project description:The sample of the title compound, C12H15N3S, chosen for study consisted of triclinic crystals twinned by a 180° rotation about the a axis. The five-membered ring adopts a twisted conformation. The dihedral angle between the phenyl ring and the mean plane of the thio-urea unit is 78.22 (8)°. In the crystal, molecules are linked via pairs of N-H⋯S hydrogen bonds forming inversion dimers.

| S-EPMC4011296 | biostudies-literature

Crystal structure of 3-(prop-2-en-1-yl)-1-{[(1E)-1,2,3,4-tetra-hydro-naphthalen-1-yl-idene]amino}-thio-urea.

Project description:In the title compound, C14H17N3S, the dihedral angle between the planes of the benzene ring and the thio-semicarbazone group (r.m.s. deviation = 0.031 Å) is 8.45 (4)°. A short intra-molcular N-H⋯N contact is seen. In the crystal, weak N-H⋯S hydrogen bonds connect the mol-ecules into C(4) chains propagating in the [010] direction, with adjacent mol-ecules in the chain related by 21 screw-axis symmetry.

| S-EPMC4719931 | biostudies-literature

Crystal structure of 1-{(Z)-[(2E)-3-(4-chloro-phen-yl)-1-phenyl-prop-2-en-1-yl-idene]amino}-3-ethyl-thio-urea.

Project description:In the title thio-semicarbazone compound, C18H18ClN3S, the CN3S residue is almost planar (r.m.s. deviation = 0.0031 Å) and forms dihedral angles of 65.99 (7) and 34.60 (10)° with the phenyl and chloro-benzene rings, respectively; the dihedral angle between the aromatic rings is 85.13 (8)°. The conformation about the C=N bond is Z, and that about the C=C bonds is E. The imine N and ethyl N atoms are syn and are linked by an eth-yl-imine N-H⋯N hydrogen bond. This H atom also forms an inter-molecular hydrogen bond to the thione S atom, resulting in a supra-molecular helical chain propagating along the b axis. The chains are consolidated into a three-dimensional architecture by phenyl-C-H⋯Cl contacts and weak π-π inter-actions between centrosymmetrically related chloro-benzene rings [inter-centroid distance = 3.9127 (15) Å].

| S-EPMC4719972 | biostudies-literature

Crystal structure of 3-benzyl-1-[(cyclo-hexyl-idene)amino]-thio-urea.

Project description:The conformation of the title compound, C14H19N3S, is partially determined by an intra-molecular N-H⋯N hydro-gen-bond inter-action, although the N-H⋯N angle of 108° is quite small. The cyclo-hexyl-idene ring has a chair conformation and its mean plane is inclined to the benzene ring by 46.30 (8)°. In the crystal, mol-ecules are linked by pairs of N-H⋯S hydrogen bonds, forming inversion dimers, with an R 2 (2)(8) ring motif. The dimers are reinforced by pairs of C-H⋯S hydrogen bonds, and are linked by further weak C-H⋯S hydrogen bonds, forming chains propagating along [100].

| S-EPMC4719888 | biostudies-literature

3-[(Cyclo-hexyl-idene)amino]-1-(4-methyl-phen-yl)thio-urea.

Project description:In the title compound, C(14)H(19)N(3)S, the cyclo-hexane ring has a chair conformation. The almost planar amino-thio-urea unit (r.m.s. deviation = 0.0062?Å) is aligned at a dihedral angle of 45.23?(8)° with respect to the benzene ring. Inter-molecular N-H?N and N-H?S hydrogen bonding stabilizes the crystal structure.

| S-EPMC3089110 | biostudies-literature

Crystal structure of 1-(4-methyl-phen-yl)-3-(propan-2-yl-idene-amino)-thio-urea.

Project description:In the title thio-semicarbazone, C11H15N3S, the p-tolyl-N-H and imino-N-H groups are anti and syn, respectively, to the central thione-S atom. This allows for the formation of an intra-molecular p-tolyl-N-H⋯N(imino) hydrogen bond. The mol-ecule is twisted with the dihedral angle between the p-tolyl ring and the non-hydrogen atoms of the N=CMe2 residue being 29.27 (8)°. The crystal packing features supra-molecular layers lying in the bc plane whereby centrosymmetric aggregates sustained by eight-membered thio-amide {⋯HNCS}2 synthons are linked by further N-H⋯S hydrogen bonds. Layers are connected via methyl-C-H⋯π inter-actions. The supra-molecular aggregation was further investigated by an analysis of the Hirshfeld surface and comparison made to related structures.

| S-EPMC4647415 | biostudies-literature

1,5-Bis[(E)-cyclo-pentyl-idene]thio-carbono-hydrazide.

Project description:In the title mol-ecule, C(11)H(18)N(4)S, an intra-molecular N-H⋯N hydrogen bond [N⋯N = 2.558 (3)Å] is observed. The two cyclo-pentyl rings are disordered between two conformations in 1:1 and 2:1 ratios. In the crystal structure, weak inter-molecular N-H⋯S hydrogen bonds [N⋯S = 3.547 (3) Å] link pairs of mol-ecules into centrosymmetric dimers.

| S-EPMC2969008 | biostudies-literature

1-[3-({[Bis(2-methyl-prop-yl)carbamo-thio-yl]amino}-carbon-yl)benzoyl]-3,3-bis-(2-methyl-prop-yl)thio-urea.

Project description:The title compound, C26H42N4O2S2, adopts a shallow U-shape as both pendant arms of the 1,3-substituted benzene ring are orientated in the same direction. The thione S atoms lie to the same side of the benzene ring and the carbonyl O atoms to the other. The most prominent feature of the crystal packing is the formation of inversion dimers mediated by N-H?S hydrogen bonds. One of the 2-methyl-propyl groups is statistically disordered over two positions.

| S-EPMC3884506 | biostudies-literature

Crystal structure of [(E)-({2-[3-(2-{(1E)-[(carbamo-thioyl-amino)-imino]-meth-yl}phen-oxy)prop-oxy]phen-yl}methyl-idene)amino]-thio-urea with an unknown solvate.

Project description:The title mol-ecule, C19H22N6O2S2, has crystallographically imposed C 2 symmetry, with the central C atom lying on the rotation axis. The O-C-C-C torsion angle for the central chain is -59.22 (16)° and the dihedral angle between the planes of the benzene rings is 75.20 (7)°. In the crystal, N-H⋯O and N-H⋯S inter-actions link the mol-ecules, forming a three-dimensional network encompassing channels running parallel to the c axis, which account for about 20% of the unit-cell volume. The contribution to the scattering from the highly disordered solvent mol-ecules in these channels was removed with the SQUEEZE routine [Spek (2015). Acta Cryst. C71, 9-18] in PLATON. The stated crystal data for M r, μ etc. do not take these into account.

| S-EPMC4518929 | 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