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Phenylthiohydantoin
CAS: 2010-15-3 | C9H8N2OS
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
2010-15-3
Molecular Formula:
C9H8N2OS
Molecular Mass:
192.24 g/mol
Names and Synonyms:
Phenylthiohydantoin
4-Imidazolidinone, 3-phenyl-2-thioxo-
Hydantoin, 3-phenyl-2-thio-
3-Phenyl-2-thioxo-4-imidazolidinone
3-Phenyl-2-thiohydantoin
Phenylthiohydantoin
3-N-Phenyl-2-thiohydantoin
Glycine phenylthiohydantoin
Glycine, 3-phenyl-2-thiohydantoin
PTH-Glycine
4-Oxo-3-phenylimidazolidine-2-thione
3-(Phenyl)thiohydantoin
1-Phenyl-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one
3-Phenyl-2-sulfanylideneimidazolidin-4-one
Identifiers:
SMILES:
O=C1CN=C(S)N1c1ccccc1
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)
Key Properties
Melting Point
179-180 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
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 |
|---|
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 | 192.24 g/mol | CAS Common Chemistry |
| 192.24300000000002 g/mol | RDKit | |
| 192.035733876 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 55.21600000000002 | RDKit |
