Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Benzyl 2-methyl-3-[(E)-(thio-phen-2-yl)methyl-idene]dithio-carbazate.

ABSTRACT: In the title compound, C(14)H(14)N(2)S(3), the thione S atom and methyl group are syn, as are the two thio-ether S atoms. The mol-ecule is twisted, the dihedral angles between the central (C(2)N(2)S(2)) residue and the pendent 2-thienyl and phenyl rings being 21.57?(6) and 77.54?(3)°, respectively. In the crystal, mol-ecules assemble into a three-dimensional architecture via C-H?? inter-actions, involving both the five- and six-membered rings as acceptors, as well as S?S inter-actions [3.3406?(5)?Å] between centrosymmetrically related 2-thienyl rings.

SUBMITTER: Hazari SK

PROVIDER: S-EPMC3344150 | biostudies-literature | 2012 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Benzyl 2-methyl-3-[(E)-(thio-phen-2-yl)methyl-idene]dithio-carbazate.

Hazari Saroj K S SK Dey B K BK Roy Tapashi G TG Ganguly B B Ng Seik Weng SW Tiekink Edward R T ER

Acta crystallographica. Section E, Structure reports online 20120328 Pt 4

In the title compound, C(14)H(14)N(2)S(3), the thione S atom and methyl group are syn, as are the two thio-ether S atoms. The mol-ecule is twisted, the dihedral angles between the central (C(2)N(2)S(2)) residue and the pendent 2-thienyl and phenyl rings being 21.57 (6) and 77.54 (3)°, respectively. In the crystal, mol-ecules assemble into a three-dimensional architecture via C-H⋯π inter-actions, involving both the five- and six-membered rings as acceptors, as well as S⋯S inter-actions [3.3406 (5 ...[more]

PMID: 22606153

Similar Datasets

Benzyl 3-(2-methyl-phen-yl)dithio-carbazate.

Project description:In the title compound, C(15)H(16)N(2)S(2), the central C(2)N(2)S(2) unit is essentially planar (r.m.s. deviation = 0.047 Å) and forms dihedral angles of 68.26 (4) and 65.99 (4)° with the phenyl and benzene rings, respectively, indicating a twisted mol-ecule. Supra-molecular chains with a step topology and propagating along [100] feature in the crystal packing, mediated through N-H⋯S hydrogen bonds. The chains are consolidated into a three-dimensional architecture by C-H⋯π inter-actions.

| S-EPMC3344528 | biostudies-literature

Methyl 3-[(E)-1-(4-amino-phen-yl)ethyl-idene]dithio-carbazate.

Project description:The title compound, C(10)H(13)N(3)S(2), was obtained from a condensation reaction of methyl dithio-carbazate and 4-amino-acetophenone. In the crystal structure, the nearly planar mol-ecule assumes an E configuration, the benzene ring and dithio-carbazate group being located on opposite sides of the N=C bond. C-H⋯π inter-actions and N-H⋯S hydrogen bonding are present in the crystal structure.

| S-EPMC2961396 | biostudies-literature

(E)-Methyl 3-(2-nitro-benzyl-idene)dithio-carbazate.

Project description:The asymmetric unit of the title compound, C(9)H(9)N(3)O(2)S(2), contains two independent mol-ecules, A and B, with similar bond dimensions. In both mol-ecules, the nitro group is tilted with respect to the aromatic ring [dihedral angles 32.0?(1)° in mol-ecule A and 34.0?(1)° in mol-ecule B]. The dithio-carbazate unit is nearly coplanar with the aromatic ring in both mol-ecules. For mol-ecule B, pairs of mol-ecules are linked by N-H?O and C-H?O hydrogen bonds about a centre of symmetry to form a dimer, whereas mol-ecules A are not involved in hydrogen bonding in the crystal structure.

| S-EPMC2915011 | biostudies-literature

Methyl 3-(2-hy-droxy-benzyl-idene)-2-methyl-dithio-carbazate.

Project description:In the title compound, C(10)H(12)N(2)OS(2), the thione and S-methyl groups are syn. An intra-molecular bifurcated O-H⋯(S,N) hydrogen bond occurs.

| S-EPMC3344635 | biostudies-literature

Crystal structure of benzyl 3-(3-methyl-phen-yl)di-thio-carbazate.

Project description:In the title compound, C15H16N2S2, the central CN2S2 residue is almost planar (r.m.s. deviation = 0.0354 Å) and forms dihedral angles of 56.02 (4) and 75.52 (4)° with the phenyl and tolyl rings, respectively; the dihedral angle between the aromatic rings is 81.72 (5)°. The conformation about the N-N bond is gauche [C-N-N-C = -117.48 (15)°]. Overall, the mol-ecule has the shape of the letter L. In the crystal packing, supra-molecular chains along the a axis are formed by N-H⋯S(thione) hydrogen bonds whereby the thione S atom accepts two such bonds. The hydrogen bonding leads to alternating edge-shared eight-membered {⋯HNCS}2 and 10-membered {⋯HNNH⋯S}2 synthons. The chains are connected into layers by phen-yl-tolyl C-H⋯π inter-actions; the layers stack along the c axis with no specific inter-actions between them.

| S-EPMC4438800 | biostudies-literature

Benzyl 3-[(E)-benzyl-idene]dithio-carbazate.

Project description:Crystals of the title compound, C(15)H(14)N(2)S(2), were obtained from a condensation reaction of benzyl dithio-carbazate and benzaldehyde. The mol-ecule assumes an E configuration about the N=C double bond. The phenyl ring of the thio-ester group is nearly perpendicular to the dithio-carbazate plane, with a dihedral angle of 84.60 (5)°. In the crystal structure, inter-molecular N-H⋯S hydrogen bonding links adjacent mol-ecules to form a centrosymmetric supra-molecular dimer.

| S-EPMC2961347 | biostudies-literature

Benzyl (E)-3-(2-methyl-benzyl-idene)dithio-carbazate.

Project description:The title compound, C(16)H(16)N(2)S(2), was obtained from the condensation reaction of benzyl dithio-carbazate and 2-methyl-benzaldehyde. The asymmetric unit contains two independent mol-ecules. In both mol-ecules, the methyl-phenyl ring and the dithio-carbazate fragment are located on opposite sides of the C=N bond, showing an E conformation. In each mol-ecule, the dithio-carbazate fragment is approximately planar, the r.m.s deviations being 0.018 and 0.025?Å. The mean plane of dithio-carbazate group is oriented at dihedral angles of 7.9?(3) and 68.24?(12)°, respectively, to the methyl-phenyl and phenyl rings in one mol-ecule, while the corresponding angles in the other mol-ecule are 10.9?(3) and 69.76?(16)°. Inter-molecular N-H?S hydrogen bonding occurs in the crystal structure to generate inversion dimers for both molecules.

| S-EPMC3200894 | biostudies-other

Methyl 3-(pyridin-4-yl-methyl-idene)di-thio-carbazate.

Project description:There are two independent mol-ecules in the asymmetric unit of the title mol-ecule, C8H9N3S2, both of which exhibit an E conformation with the pyridine ring and di-thio-carbazate fragment located on opposite sides of the C=N bond. The pyridine ring and di-thio-carbazate group are approximately coplanar, with dihedral angles of 4.74?(1) and 8.77?(1)° between their planes in the two mol-ecules. In the crystal, mol-ecules are linked to each other via N-H?N hydrogen bonds, forming zigzag chains parallel to [10-1].

| S-EPMC3648245 | biostudies-literature

Benzyl 3-[(E)-furfuryl-idene]dithio-carbazate.

Project description:In the title compound, C(13)H(12)N(2)OS(2), the mol-ecule assumes an E configuration, with the furan ring and dithio-carbazate units located on opposite sides of the N=C double bond. In the crystal structure, mol-ecules are linked via two inter-molecular N-H⋯S hydrogen bonds to form centrosymmetric dimers.

| S-EPMC2961401 | biostudies-literature

Methyl (E)-3-(2-bromo-4,5-dimeth-oxy-benzyl-idene)dithio-carbazate.

Project description:The title compound, C(11)H(13)BrN(2)O(2)S(2), was obtained from the condensation reaction of methyl dithio-carbazate and 2-bromo-4,5-dimeth-oxy-benzaldehyde. In the mol-ecule, the benzene ring and dithio-carbazate fragment are located on opposite sides of the C=N bond, showing an E conformation. The dithio-carbazate fragment is approximately planar (r.m.s deviation = 0.0281?Å) and the mean plane is oriented at a dihedral angle of 11.38?(15)° with respect to the benzene ring. In the crystal, pairs of N-H?S hydrogen bonds link the mol-ecules into centrosymmetric dimers.

| S-EPMC3247333 | 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