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Molecule
Thiohydantoin
CAS: 503-87-7 · C3H4N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 503-87-7
- Molecular Formula
- C3H4N2OS
- Molecular Mass
- 116.14 g/mol
Identifiers
CAS Registry Number
503-87-7
SMILES
OC1=NC(S)=NC1
InChI Key
UGWULZWUXSCWPX-UHFFFAOYSA-N
InChI
InChI=1S/C3H4N2OS/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)
Names and Synonyms
- Thiohydantoin Synonym
- 4-Imidazolidinone, 2-thioxo- Synonym
- Hydantoin, 2-thio- Synonym
- 2-Thioxo-4-imidazolidinone Synonym
- 2-Thiohydantoin Synonym
- Thiohydantoin Synonym
- 4-Oxo-2-thioxoimidazolidine Synonym
- NSC 11772 Synonym
- Imidazolidin-4-one-2-thione Synonym
- 2-Sulfanylideneimidazolidin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.14 g/mol | CAS Common Chemistry |
| 116.14500000000001 g/mol | RDKit | |
| 116.145 g/mol | RDKit | |
| 116.138 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC(=S)NC1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H4N2OS/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=UGWULZWUXSCWPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 227 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Thiohydantoin | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.95 Ų | RDKit |
| LogP | 0.24230000000000002 | RDKit |
| 0.2423 | RDKit | |
| Molar Refractivity | 31.351799999999997 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 116.004433748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
External Resources
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MW = 116.14 g/mol. Edit any field — others recompute live.
