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Molecule
Pseudothiohydantoin
CAS: 556-90-1 · C3H4N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 556-90-1
- Molecular Formula
- C3H4N2OS
- Molecular Mass
- 116.14 g/mol
Identifiers
CAS Registry Number
556-90-1
SMILES
N=C1N=C(O)CS1
InChI Key
HYMJHROUVPWYNQ-UHFFFAOYSA-N
InChI
InChI=1S/C3H4N2OS/c4-3-5-2(6)1-7-3/h1H2,(H2,4,5,6)
Names and Synonyms
- Pseudothiohydantoin Common Name
- 4(5H)-Thiazolone, 2-amino- Synonym
- 4-Thiazolidinone, 2-imino- Synonym
- Pseudothiohydantoin Synonym
- 2-Thiazolin-4-one, 2-amino- Synonym
- 2-Amino-4(5H)-thiazolone Synonym
- 2-Imino-4-thiazolidinone Synonym
- 2-Imino-4-thiazolidone Synonym
- 2-Amino-2-thiazolin-4-one Synonym
- 2-Amino-4-oxothiazoline Synonym
- NSC 2858 Synonym
- NSC 45956 Synonym
- Pseudohydantoin Synonym
- 2-Amino-4,5-dihydrothiazol-4-one Synonym
- 2-Amino-thiazol-4-one Synonym
- 2-Amino-4,5-dihydro-1,3-thiazol-4-one Synonym
- 2-Amino-1,3-thiazol-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.14 g/mol | CAS Common Chemistry |
| 116.14499999999998 g/mol | RDKit | |
| 116.145 g/mol | RDKit | |
| 116.138 g/mol | chempirical lib | |
| Density | 1.64 g/cm³ | CAS Common Chemistry |
| 1.637 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C1N=C(SC1)N | CAS Common Chemistry |
| InChI | InChI=1S/C3H4N2OS/c4-3-5-2(6)1-7-3/h1H2,(H2,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=HYMJHROUVPWYNQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >200 °C | CAS Common Chemistry |
| Name | Pseudothiohydantoin | 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 | 56.44 Ų | RDKit |
| LogP | 0.62447 | RDKit |
| 0.6245 | RDKit | |
| Molar Refractivity | 30.2485 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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200 ppm
180
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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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Quick conversion
MW = 116.14 g/mol; density = 1.640 g/mL. Edit any field — others recompute live.
