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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 Weight:
116.14499999999998 g/mol
Names and Synonyms:
Pseudothiohydantoin
2-Amino-1,3-thiazol-4-one
2-Amino-4,5-dihydro-1,3-thiazol-4-one
2-Amino-thiazol-4-one
2-Amino-4,5-dihydrothiazol-4-one
Pseudohydantoin
NSC 45956
NSC 2858
2-Amino-4-oxothiazoline
2-Amino-2-thiazolin-4-one
2-Imino-4-thiazolidone
2-Imino-4-thiazolidinone
2-Amino-4(5H)-thiazolone
2-Thiazolin-4-one, 2-amino-
Pseudothiohydantoin
4-Thiazolidinone, 2-imino-
4(5H)-Thiazolone, 2-amino-
Identifiers:
SMILES:
N=C1N=C(O)CS1
InChI:
InChI=1S/C3H4N2OS/c4-3-5-2(6)1-7-3/h1H2,(H2,4,5,6)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 116.14 g/mol | Legacy Database |
| density | 1.64 g/cm³ | Legacy Database |
| cas-canonical-smile | O=C1N=C(SC1)N None | Legacy Database |
| cas-density | 1.637 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C3H4N2OS/c4-3-5-2(6)1-7-3/h1H2,(H2,4,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=HYMJHROUVPWYNQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | >200 °C None | Legacy Database |
| cas-name | Pseudothiohydantoin None | Legacy Database |
| LogP | 0.62447 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 116.14499999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.004433748 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 56.44 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.2485 | RDKit |
