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5-(1-Hydroxyethyl)-3-Phenyl-2-Thioxo-4-Imidazolidinone
CAS: 5789-21-9 | C11H12N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5789-21-9
Molecular Formula:
C11H12N2O2S
Molecular Mass:
236.30 g/mol
Names and Synonyms:
5-(1-Hydroxyethyl)-3-Phenyl-2-Thioxo-4-Imidazolidinone
4-Imidazolidinone, 5-(1-hydroxyethyl)-3-phenyl-2-thioxo-
Hydantoin, 5-(1-hydroxyethyl)-3-phenyl-2-thio-
5-(1-Hydroxyethyl)-3-phenyl-2-thioxo-4-imidazolidinone
Threonine, 3-phenyl-2-thiohydantoin
Threonine phenylthiohydantoin
PTH-DL-threonine
NSC 116497
Identifiers:
SMILES:
CC(O)C1N=C(S)N(c2ccccc2)C1=O
InChI:
InChI=1S/C11H12N2O2S/c1-7(14)9-10(15)13(11(16)12-9)8-5-3-2-4-6-8/h2-7,9,14H,1H3,(H,12,16)
Key Properties
Melting Point
194 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.30 g/mol | CAS Common Chemistry |
| 236.296 g/mol | RDKit | |
| 236.061948624 g/mol | RDKit | |
| Canonical SMILES | O=C1N(C=2C=CC=CC2)C(=S)NC1C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H12N2O2S/c1-7(14)9-10(15)13(11(16)12-9)8-5-3-2-4-6-8/h2-7,9,14H,1H3,(H,12,16) | CAS Common Chemistry |
| InChI Key | InChIKey=ZPBWLZAKZOHLOP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 194 °C (decomp) | CAS Common Chemistry |
| Name | 5-(1-Hydroxyethyl)-3-phenyl-2-thioxo-4-imidazolidinone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.900000000000006 Ų | RDKit |
| LogP | 1.0683999999999998 | RDKit |
| Molar Refractivity | 65.81780000000002 | RDKit |
