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Molecule
Phenylthiohydantoin
CAS: 2010-15-3 · C9H8N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2010-15-3
- Molecular Formula
- C9H8N2OS
- Molecular Mass
- 192.24 g/mol
Identifiers
CAS Registry Number
2010-15-3
SMILES
O=C1CN=C(S)N1c1ccccc1
InChI Key
ZZRIQDWDJVLELF-UHFFFAOYSA-N
InChI
InChI=1S/C9H8N2OS/c12-8-6-10-9(13)11(8)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)
Names and Synonyms
- Phenylthiohydantoin Common Name
- 4-Imidazolidinone, 3-phenyl-2-thioxo- Synonym
- Hydantoin, 3-phenyl-2-thio- Synonym
- 3-Phenyl-2-thioxo-4-imidazolidinone Synonym
- 3-Phenyl-2-thiohydantoin Synonym
- Phenylthiohydantoin Synonym
- 3-N-Phenyl-2-thiohydantoin Synonym
- Glycine phenylthiohydantoin Synonym
- Glycine, 3-phenyl-2-thiohydantoin Synonym
- PTH-Glycine Synonym
- 4-Oxo-3-phenylimidazolidine-2-thione Synonym
- 3-(Phenyl)thiohydantoin Synonym
- 1-Phenyl-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one Synonym
- 3-Phenyl-2-sulfanylideneimidazolidin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.24 g/mol | CAS Common Chemistry |
| 192.24300000000002 g/mol | RDKit | |
| 192.243 g/mol | RDKit | |
| 192.236 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N(C=2C=CC=CC2)C(=S)NC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8N2OS/c12-8-6-10-9(13)11(8)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13) | CAS Common Chemistry |
| InChI Key | InChIKey=ZZRIQDWDJVLELF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 179-180 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Phenylthiohydantoin | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 1.319 | RDKit |
| 1.19 | chempirical lib | |
| Molar Refractivity | 55.21600000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 192.035733876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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100
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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.
External Resources
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MW = 192.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8N2OS.
