Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1-Furoyl-3-methyl-3-phenyl-thio-urea.

ABSTRACT: The title compound, C(13)H(12)N(2)O(2)S, crystallizes with two independent mol-ecules in the asymmetric unit. The two mol-ecules differ in the conformation of the thio-carbonyl and carbonyl groups, and show the typical geometric parameters of substituted thio-urea derivatives. The crystal structure is mainly stabilized by inter-molecular N-H⋯O hydrogen bonding.

SUBMITTER: Perez H

PROVIDER: S-EPMC2960311 | biostudies-literature | 2008 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1-Furoyl-3-methyl-3-phenyl-thio-urea.

Pérez Hiram H Mascarenhas Yvonne Y Estévez-Hernández Osvaldo O Santos Sauli S Duque Julio J

Acta crystallographica. Section E, Structure reports online 20080125 Pt 2

The title compound, C(13)H(12)N(2)O(2)S, crystallizes with two independent mol-ecules in the asymmetric unit. The two mol-ecules differ in the conformation of the thio-carbonyl and carbonyl groups, and show the typical geometric parameters of substituted thio-urea derivatives. The crystal structure is mainly stabilized by inter-molecular N-H⋯O hydrogen bonding. ...[more]

PMID: 21201532

Similar Datasets

Redetermination of 1-benzyl-3-furoyl-1-phenyl-thio-urea.

Project description:The title compound, C(19)H(16)N(2)O(2)S, was synthesized from furoyl isothio-cyanate and N-benzyl-aniline in dry acetone and the structure redetermined. The structure [Otazo-Sánchez et al. (2001 ▶). J. Chem. Soc. Perkin Trans. 2, pp. 2211-2218] has been re-determined in order to establish the intramolecular and intermolecular inter-actions. The thio-urea group is in the thio-amide form. The thio-urea group makes a dihedral angle of 29.2 (6)° with the furoyl group. In the crystal structure, mol-ecules are linked by inter-molecular C-H⋯O inter-actions, forming one-dimensional chains along the a axis. An intra-molecular N-H⋯O hydrogen bond is also present.

| S-EPMC2968693 | biostudies-literature

1-Methyl-3-phenyl-thio-urea.

Project description:The title compound, C8H10N2S, was prepared by reaction of methyl-amine solution, KOH and phenyl-iso-thio-cyanate in ethanol. It adopts a syn-Me and anti-Ph conformation relative to the C=S double bond. The dihedral angle between the N-C(=S)-N thio-urea and phenyl planes is 67.83 (6)°. In the crystal, the mol-ecules centrosymmetrical dimers by pairs of N(Ph)-H⋯S hydrogen bonds. The dimers are linked by N(Me)-H⋯S hydrogen bonds into layers parallel to (100).

| S-EPMC4011236 | biostudies-literature

1-Furoyl-3-[3-(trifluoro-meth-yl)phen-yl]thio-urea.

Project description:The title compound, C(13)H(9)F(3)N(2)O(2)S, crystallizes with two independent mol-ecules in the asymmetric unit. The central thio-urea core is roughly coplanar with the furan and benzene rings, showing O-C-N-C(S) torsion angles of 2.3 (4) and -11.4 (2)° and (S)C-N-C-C torsion angles of -2.4 (4) and -28.8 (4)°, respectively, in the two independent mol-ecules. The trans-cis geometry of the thio-urea fragment is stabilized by an intra-molecular N-H⋯O hydrogen bond between the H atom of the cis thio-amide and the carbonyl O atom. In the crystal structure, inter-molecular N-H⋯S hydrogen bonds form centrosymmetric dimers extending along the b axis.

| S-EPMC2977699 | biostudies-literature

3-Acetyl-1-phenyl-thio-urea.

Project description:In the crystal structure of title compound, C(9)H(10)N(2)OS, there are two symmetry-independent mol-ecules, each having an intra-molecular N-H⋯O hydrogen bond generating an S(6) ring motif. The benzene rings and the virtually planar acetyl-thoiurea fragments [r.m.s. deviations = 0.0045 and 0.0341 Å] are oriented at dihedral angles of 50.71 (6) and 62.79 (6)° in the two mol-ecules. In the crystal, N-H⋯S and N-H⋯O hydrogen bonds link mol-ecules via cyclic R(2) (2)(8) and R(2) (2)(12) motifs into a one-dimensional polymeric network extending along [101]. The intra- and inter-molecular N-H⋯O inter-actions are part of a three-center hydrogen bond. A C-H⋯S inter-action also occurs.

| S-EPMC3275253 | biostudies-literature

(E)-1-(4-Methyl-phen-yl)-3-[(1-phenyl-ethyl-idene)amino]-thio-urea.

Project description:In the title compound, C(16)H(17)N(3)S, the amino-thio-urea unit is nearly planar (r.m.s. deviation = 0.0425 Å), and is twisted with respect to the tolyl and phenyl rings by 57.84 (7) and 15.88 (14)°, respectively; the tolyl and phenyl rings are twisted by 65.64 (11)° to each other. Inter-molecular N-H⋯S and weak C-H⋯S hydrogen bonds are present in the crystal structure.

| S-EPMC3120285 | biostudies-literature

1-{2-[(Anthracen-10-yl)methyl-ene-amino]phen-yl}-3-phenyl-thio-urea.

Project description:The title compound, C(28)H(21)N(3)S, crystallizes with two mol-ecules in the asymmetric unit. There are only very slight differences in the torsion angles between the two molecules. The two mol-ecules are stabilized by intra-molecular N-H⋯N inter-actions and the crystal packing is stabilized by inter-molecular N-H⋯S inter-actions.

| S-EPMC2960294 | biostudies-literature

N,N-Diethyl-N'-phenyl-acetyl-thio-urea.

Project description:The title thio-urea mol-ecule, C(13)H(18)N(2)OS, adopts a folded conformation due to the steric hindrance of the two ethyl groups and the acetyl group. In the crystal structure, the acetyl O atom is not involved in hydrogen bonding, but inter-molecular N-H⋯S hydrogen bonds link the mol-ecules into centrosymmetric dimers.

| S-EPMC2959839 | biostudies-literature

1-Benzoyl-3-ethyl-3-phenyl-thio-urea.

Project description:In the title compound, C(16)H(16)N(2)OS, the conformation at the two partially double C-N bonds of the thio-urea unit is E. The amide group is twisted relative to the thio-urea fragment, forming a dihedral angle of 62.44 (16)°, and the two phenyl rings form a dihedral angle 75.93 (18)°. In the crystal, mol-ecules are linked by N-H⋯S hydrogen bonds, forming centrosymmetric dimers.

| S-EPMC3052143 | biostudies-literature

3-[2-Hy-droxy-3-(2,4,6-trimethyl-phen-yl)prop-yl]-3-methyl-1-phenyl-thio-urea.

Project description:In the title compound, C(20)H(26)N(2)OS, four non-H atoms of the thio-urea unit are approximately planar (r.m.s. deviation = 0.005 Å); the phenyl and benzene rings are twisted out of this plane by 28.55 (7) and 60.00 (7)°, respectively. An intra-molecular N-H⋯O hydrogen bond occurs. The hy-droxy group is hydrogen bonded to the double-bond S atom of an inversion-related mol-ecule, generating a hydrogen-bonded dimer in the crystal structure.

| S-EPMC3089238 | biostudies-literature

Crystal structure of (1,3-di-methyl-thio-urea-κS)tris-(tri-phenyl-phosphane-κP)silver(I) acetate.

Project description:In the mononuclear title salt, [Ag(C3H8N2S)(C18H15P)3](CH3COO), the Ag(I) ion exhibits a distorted tetra-hedral coordination sphere defined by three P atoms from three tri-phenyl-phosphane ligands and one S atom from a 1,3-di--methyl-thio-urea ligand. In the crystal, the acetate anion is linked with the complex cation via duplex N-H⋯O hydrogen bonds [graph-set motif R (2) 2(8)].

| S-EPMC4186141 | 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