Browse
Submit Data
Databases
API
Help

Dataset Information

31 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Ethyl 2-(3-benzoyl-thio-ureido)acetate.

ABSTRACT: The title compound, C(12)H(14)N(2)O(3)S, adopts a cis-trans geometry of the thio-urea group and is stabilized by intra-molecular hydrogen bonds between the carbonyl O atoms and the H atom of the thio-amide group and by a C-H?S interaction. Mol-ecules are linked by two inter-molecular hydrogen bonds (C-H?O and N-H?O), forming a one-dimensional chain parallel to the c axis.

SUBMITTER: Hassan IN

PROVIDER: S-EPMC2960614 | biostudies-literature | 2008 Aug

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Ethyl 2-(3-benzoyl-thio-ureido)acetate.

Hassan Ibrahim N IN Yamin Bohari M BM Kassim Mohammad B MB

Acta crystallographica. Section E, Structure reports online 20080809 Pt 9

The title compound, C(12)H(14)N(2)O(3)S, adopts a cis-trans geometry of the thio-urea group and is stabilized by intra-molecular hydrogen bonds between the carbonyl O atoms and the H atom of the thio-amide group and by a C-H⋯S interaction. Mol-ecules are linked by two inter-molecular hydrogen bonds (C-H⋯O and N-H⋯O), forming a one-dimensional chain parallel to the c axis. ...[more]

PMID: 21201710

Similar Datasets

Methyl 2-(3-benzoyl-thio-ureido)acetate.

Project description:In the title compound, C(11)H(12)N(2)O(3)S, the methyl acetate and benzoyl groups adopt a cis-trans configuration with respect to the thiono S atom across the C-N bonds. An intra-molecular N-H?O hydrogen bond is observed. In the crystal packing, mol-ecules are linked by inter-molecular N-H?S and C-H?O hydrogen bonds to form a two-dimensional network lying parallel to (101).

| S-EPMC2972120 | biostudies-literature

Propyl 2-(3-benzoyl-thio-ureido)acetate.

Project description:The title compound, C(13)H(16)N(2)O(3)S, is a thio-urea derivative with benzoyl and propoxycarbonyl-methyl groups attached to the two terminal N atoms. These groups adopt trans and cis configurations, respectively, with respect to the S atom across the thio-urea C-N bonds. The compound crystallizes in the P2(1)/c space group with Z = 8, resulting in two unique molecules in the asymmetric unit linked by C-H?S and C-H?O hydrogen bonds, forming a one-dimensional zigzag chain along the c axis.

| S-EPMC2959494 | biostudies-literature

Butyl 2-(3-benzoyl-thio-ureido)acetate.

Project description:In the title compound, C(14)H(18)N(2)O(3)S, the butyl acetate fragment and the benzoyl group adopt a cis-trans configuration, respectively, with respect to the thiono S atom across the C-N bonds. In the crystal packing, the mol-ecules are linked by inter-molecular N-H?O and C-H?O hydrogen bonds to form a one-dimensional chain along the c axis. The terminal butyl C atom is disordered with occupancies 0.82?(2)and 0.18?(2).

| S-EPMC2959747 | biostudies-literature

Ethyl 4-(3-benzoyl-thio-ureido)benzoate.

Project description:The title compound, C(17)H(16)N(2)O(3)S, crystallizes in the thio-amide form with an intra-molecular N-H?O hydrogen bond across the thio-urea system. Mol-ecules are connected in chains parallel to [10] by hydrogen bonds from the second thio-urea N-H group to the benzoate C=O function.

| S-EPMC2962115 | biostudies-literature

(E)-Ethyl 2-(3-cinnamoyl-thio-ureido)acetate.

Project description:In the title compound, C(14)H(16)N(2)O(3)S, the phenyl ring and the ethyl 2-(3-formyl-thio-ureido)acetate fragment adopt an E configuration with respect to the C=C bond. An intra-molecular N-H?O hydrogen bond generating an S(6) ring motif is observed. In the crystal, mol-ecules are linked by N-H?S, C-H?S and C-H?O hydrogen bonds, forming sheets lying parallel to the ab plane.

| S-EPMC3009106 | biostudies-literature

1-Benzoyl-3-[4-(3-benzoyl-thio-ureido)phen-yl]thio-urea.

Project description:The mol-ecule of the title compound, C(22)H(18)N(4)O(2)S(2), lies across a crystallographic inversion centre. The mol-ecule adopts a syn-anti configuration with respect to the positions of the carbonyl groups and terminal phenyl rings relative to the thione S atom across the C-N bond. There are two intra-molecular N-H?O and C-H?S hydrogen bonds within each molecule, resulting in the formation of four six-membered S(6) rings. The central and terminal rings make a dihedral angle of 13.55?(15)°. In the crystal, mol-ecules are linked by inter-molecular C-H?S hydrogen bonds, forming R(2) (2)(14) rings and resulting in zigzag chains.

| S-EPMC3011532 | biostudies-literature

1,2-Bis(N'-benzoyl-thio-ureido)benzene.

Project description:The title compound, C(22)H(18)N(4)O(2)S(2), was characterized by (1)H and (13)C NMR, solid-state IR spectroscopy and X-ray crystallographic techniques. The crystal structure determination reveals that the twisting modes of the two side arms are different [C-N-C-O and C-N-C-N torsion angles = -1.2?(3) and 1.1?(3)°, respectively, in one arm and 24.1?(3) and -5.1?(3)°, respectively, in the other]. The crystal structure involves N-H?O and N-H?S hydrogen bonds.

| S-EPMC2961338 | biostudies-literature

Methyl 3-(3-benzoyl-thio-ureido)propano-ate.

Project description:In the title compound, C(12)H(14)N(2)O(3)S, the propyl acetate group and the benzoyl group adopt a cis-trans conformation, respectively, with respect to the thiono S atom across the C-N bonds. The phenyl ring is twisted relative to the the thio-urea mean plane, forming a dihedral angle of 24.16?(9)°. An intra-molecular N-H?O hydrogen bond occurs. The crystal packing is stabilized by inter-molecular N-H?O and C-H?O hydrogen bonds, forming a chain along the a axis.

| S-EPMC3100062 | biostudies-literature

(±)-1,2-Bis(N'-benzoyl-thio-ureido)cyclo-hexa-ne.

Project description:In the title compound, C(22)H(24)N(4)O(2)S(2), the two thio-urea segments of the side-arm groups are inclined at a dihedral angle of 73.09?(9)°. The central cyclo-hexane bridge adopts a chair conformation. The mol-ecule is stabilized by N-H?O intra-molecular hydrogen bonds forming S(6) rings, and N-H?O and N-H?S inter-molecular hydrogen bonds forming infinite chains developing parallel to the b axis.

| S-EPMC3089146 | biostudies-literature

1,2-Bis(N'-benzoyl-thio-ureido)-4-chloro-benzene.

Project description:In the title compound, C(22)H(17)ClN(4)O(2)S(2), both benzoyl groups are trans to the thiono group across their C-N bonds. The two methyl-ene carbamothioyl formamide fragments of the benzoyl-thio-urea side arms make a dihedral angle of 87.00?(10)°. The mol-ecule is stabilized by intra-molecular N-H?O, N-H?S and C-H?·S hydrogen bonds. In the crystal, mol-ecules are linked by N-H?O and N-H?S inter-molecular hydrogen bonds into zigzag chains along the a axis.

| S-EPMC3120362 | 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