Browse
Submit Data
Databases
API
Help

Dataset Information

10 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

5-Amino-1,3,4-thia-diazol-2(3H)-one.

ABSTRACT: The asymmetric unit of the title compound, C(2)H(3)N(3)OS, contains three independent mol-ecules which are essentially planar, with r.m.s. deviations of 0.011?(2)-0.027?(2)?Å from the mean plane defined by the seven non-H atoms. In the crystal, N-H?N and N-H?O hydrogen bonds link the mol-ecules into a sheet parallel to the (111) plane.

SUBMITTER: Kang SK

PROVIDER: S-EPMC3344135 | biostudies-other | 2012 Apr

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

5-Amino-1,3,4-thia-diazol-2(3H)-one.

Kang Sung Kwon SK Cho Nam Sook NS Jang Siyoung S

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

The asymmetric unit of the title compound, C(2)H(3)N(3)OS, contains three independent mol-ecules which are essentially planar, with r.m.s. deviations of 0.011 (2)-0.027 (2) Å from the mean plane defined by the seven non-H atoms. In the crystal, N-H⋯N and N-H⋯O hydrogen bonds link the mol-ecules into a sheet parallel to the (111) plane. ...[more]

PMID: 22606138

Similar Datasets

5-Meth-oxy-1,3,4-thia-diazol-2(3H)-one.

Project description:The three mol-ecules in the asymmetric unit of the title compound, C(3)H(4)N(2)O(2)S, are connected via N-H?O hydrogen bonds, forming layers normal to [001]. The rings of the mol-ecules are approximately planar, with r.m.s. deviations of 0.0051?(1), 0.0044?(1) and 0.0111?(1)?Å.

| S-EPMC3275225 | biostudies-literature

Crystal structure of a monoclinic polymorph of 5-amino-1,3,4-thia-diazol-2(3H)-one.

Project description:The title compound, C2H3N3OS, is a monoclinic (P21/c) polymorph of the previously reported triclinic structure [Kang et al. (2012 ?). Acta Cryst. E68, o1198]. The asymmetric unit contains two independent mol-ecules which are essentially planar, with r.m.s. deviations of 0.001 and 0.032?Å from the mean plane defined by the seven non-H atoms. In the crystal, N-H?N and N-H?O hydrogen bonds link the mol-ecules into a sheet parallel to (111).

| S-EPMC4186073 | biostudies-literature

5-Acetyl-3-(5-phenyl-1H-pyrazol-3-yl)-1,3,4-thia-diazol-2(3H)-one monohydrate.

Project description:In the title hydrate, C13H10N4O2S·H2O, the dihedral angles between the central pyrazole ring and its pendant phenyl and thia-diazole rings are 9.93?(8) and 4.56?(7)°, respectively. In the crystal, the components are linked by N-H?O, O-H?N and O-H?O hydrogen bonds, generating [100] chains incorporating R 4 (4)(10) loops. A weak C-H?O inter-action helps to consolidate the packing.

| S-EPMC3648319 | biostudies-literature

5-({3-[(5-Amino-1,3,4-thia-diazol-2-yl)sulfanylmeth-yl]benz-yl}sulfan-yl)-1,3,4-thia-diazol-2-amine.

Project description:In the title compound, C(12)H(12)N(6)S(4), the two terminal thia-diazole rings are twisted with respect to the central benzene ring, making dihedral angles of 54.28?(4) and 76.56?(3)°. The dihedral angle between the two thia-diazole rings is 27.77?(4)°. Inter-molecular N-H?N hydrogen bonds stabilize the crystal packing, linking the mol-ecules into a tape along the b axis.

| S-EPMC3344171 | biostudies-literature

5,5'-[1,4-Phenyl-enebis(methyl-enesulfanedi-yl)]bis-[1,3,4-thia-diazol-2(3H)-one] dimethyl sulfoxide disolvate.

Project description:The asymmetric unit of the title compound, C(12)H(10)N(4)O(2)S(4)·2C(2)H(6)OS, contains one half of the p-xylene mol-ecule and one dimethyl sulfoxide mol-ecule. The p-xylene mol-ecule is located about a crystallographic inversion centre. In the mol-ecule, the thia-diazole and benzene rings are almost perpendicular to one another, with a dihedral angle of 88.95?(6)°. In the crystal, an N-H?O hydrogen bond is observed between the two components. The dimethyl sulfoxide mol-ecule is disordered over two orientations with an occupancy ratio of 0.879?(1):0.121?(1).

| S-EPMC3297851 | biostudies-other

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.

| S-EPMC4186122 | biostudies-literature

5-(3-Pyrid-yl)-1,3,4-thia-diazol-2-amine.

Project description:The title compound, C(7)H(6)N(4)S, was synthesized by reacting pyridine-3-carboxylic acid and thio-semicarbazide. The dihedral angle between the planes of the thia-diazole and pyridine rings is 32.42?(14)°. In the crystal structure, inter-molecular N-H?N inter-actions link the mol-ecules into a three-dimensional network, forming R(2) (2)(8) ring motifs. ?-? contacts between thia-diazole rings [centroid-centroid distance = 3.666?(1)?Å] may further stabilize the structure.

| S-EPMC2969629 | biostudies-literature

5-(4-Meth-ylphenyl)-1,3,4-thia-diazol-2-amine.

Project description:The title compound, C(9)H(9)N(3)S, was synthesized by the reaction of 4-methyl-benzoic acid and thio-semicarbazide. The thia-diazol ring adopts a planar conformation and makes a dihedral angle of 31.19?(18)° with the phenyl ring. In the crystal, mol-ecules are linked by N-H?N hydrogen bonds.

| S-EPMC2977673 | biostudies-literature

5-(4-Pyrid-yl)-1,3,4-thia-diazol-2-amine.

Project description:The title compound, C(7)H(6)N(4)S, was synthesized by reacting pyridine-4-carboxylic acid and thio-semicarbazide. The asymmetric unit contains two independent mol-ecules, which present different conformations, the dihedral angles between the thia-diazole and pyridine rings being 18.2?(2) and 30.3?(2)°. In the crystal, inter-molecular N-H?N hydrogen bonds involving the amine groups as donors link mol-ecules into a two-dimensional framework.

| S-EPMC2977777 | biostudies-literature

2-(2,4-Dichloro-phen-yl)-3-[5-(3,5-dimethyl-phen-yl)-1,3,4-thia-diazol-2-yl]thia-zolidin-4-one.

Project description:The title compound, C(19)H(15)Cl(2)N(3)OS(2), was synthesized by the reaction of N-(2,4-dichloro-phen-yl)-5-(3,5-dimethyl-phen-yl)-1,3,4-thia-diazol-2-amine and mercaptoacetic acid. The thia-zolidinone ring adopts a twist conformation. The 2,4-dichloro-phenyl ring is almost perpendicular to the thia-diazole ring, the dihedral angle being 82.8 (2)°. The 3,5-dimethyl-phenyl ring is nearly coplanar with the thia-diazole ring, the dihedral angle being 2.7 (2)°. An intramolecular C-H⋯N hydrogen bond is present.

| S-EPMC2924216 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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