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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
Names and Synonyms:
Pseudothiohydantoin
4(5H)-Thiazolone, 2-amino-
4-Thiazolidinone, 2-imino-
Pseudothiohydantoin
2-Thiazolin-4-one, 2-amino-
2-Amino-4(5H)-thiazolone
2-Imino-4-thiazolidinone
2-Imino-4-thiazolidone
2-Amino-2-thiazolin-4-one
2-Amino-4-oxothiazoline
NSC 2858
NSC 45956
Pseudohydantoin
2-Amino-4,5-dihydrothiazol-4-one
2-Amino-thiazol-4-one
2-Amino-4,5-dihydro-1,3-thiazol-4-one
2-Amino-1,3-thiazol-4-one
Identifiers:
SMILES:
N=C1N=C(O)CS1
InChI:
InChI=1S/C3H4N2OS/c4-3-5-2(6)1-7-3/h1H2,(H2,4,5,6)
Key Properties
Melting Point
>200 °C
CAS Common Chemistry
Density
1.64 g/cm³
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 | 116.14 g/mol | CAS Common Chemistry |
| 116.14499999999998 g/mol | RDKit | |
| 116.004433748 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 30.2485 | RDKit |
