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Molecule
5-Methyl-3-Phenyl-2-Thioxo-4-Imidazolidinone
CAS: 4333-19-1 · C10H10N2OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4333-19-1
- Molecular Formula
- C10H10N2OS
- Molecular Mass
- 206.27 g/mol
Identifiers
CAS Registry Number
4333-19-1
SMILES
CC1N=C(S)N(c2ccccc2)C1=O
InChI Key
XGPFPXALZVOKRI-UHFFFAOYSA-N
InChI
InChI=1S/C10H10N2OS/c1-7-9(13)12(10(14)11-7)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,14)
Names and Synonyms
- 5-Methyl-3-Phenyl-2-Thioxo-4-Imidazolidinone Synonym
- 4-Imidazolidinone, 5-methyl-3-phenyl-2-thioxo- Synonym
- Hydantoin, 5-methyl-3-phenyl-2-thio- Synonym
- 5-Methyl-3-phenyl-2-thioxo-4-imidazolidinone Synonym
- Alanine phenylthiohydantoin Synonym
- Alanine 3-phenyl-2-thiohydantoin Synonym
- PTH-alanine Synonym
- DL-α-Alanine phenylthiohydantoin Synonym
- DL-Alanine phenylthiohydantoin Synonym
- Phenylthiohydantoin DL-alanine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.27 g/mol | CAS Common Chemistry |
| 206.263 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N(C=2C=CC=CC2)C(=S)NC1C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10N2OS/c1-7-9(13)12(10(14)11-7)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,14) | CAS Common Chemistry |
| InChI Key | InChIKey=XGPFPXALZVOKRI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 185 °C | CAS Common Chemistry |
| Name | 5-Methyl-3-phenyl-2-thioxo-4-imidazolidinone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.67 Ų | RDKit |
| LogP | 1.7074999999999998 | RDKit |
| 1.7075 | RDKit | |
| 1.58 | chempirical lib | |
| Molar Refractivity | 59.81100000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 206.05138394 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 206.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10N2OS.
