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Molecule
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
Identifiers
CAS Registry Number
5789-21-9
SMILES
CC(O)C1N=C(S)N(c2ccccc2)C1=O
InChI Key
ZPBWLZAKZOHLOP-UHFFFAOYSA-N
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)
Names and Synonyms
- 5-(1-Hydroxyethyl)-3-Phenyl-2-Thioxo-4-Imidazolidinone Systematic Name
- 4-Imidazolidinone, 5-(1-hydroxyethyl)-3-phenyl-2-thioxo- Synonym
- Hydantoin, 5-(1-hydroxyethyl)-3-phenyl-2-thio- Synonym
- 5-(1-Hydroxyethyl)-3-phenyl-2-thioxo-4-imidazolidinone Synonym
- Threonine, 3-phenyl-2-thiohydantoin Synonym
- Threonine phenylthiohydantoin Synonym
- PTH-DL-threonine Synonym
- NSC 116497 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.30 g/mol | CAS Common Chemistry |
| 236.296 g/mol | RDKit | |
| 236.289 g/mol | chempirical lib | |
| 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 |
| 52.9 Ų | RDKit | |
| LogP | 1.0683999999999998 | RDKit |
| 1.0684 | RDKit | |
| Molar Refractivity | 65.81780000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 236.061948624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
External Resources
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MW = 236.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12N2O2S.
