Back to Search
3-Aminorhodanine
CAS: 1438-16-0 | C3H4N2OS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1438-16-0
Molecular Formula:
C3H4N2OS2
Molecular Weight:
148.21200000000002 g/mol
Names and Synonyms:
3-Aminorhodanine
3-Amino-2-sulfanylidene-1,3-thiazolidin-4-one
NSC 23272
3-Amino-2-thioxo-1,3-thiazolidin-4-one
N-Aminorhodanine
3-Aminorhodanine
3-Amino-2-thioxo-4-thiazolidinone
Rhodanine, 3-amino-
4-Thiazolidinone, 3-amino-2-thioxo-
Identifiers:
SMILES:
NN1C(=O)CSC1=S
InChI:
InChI=1S/C3H4N2OS2/c4-5-2(6)1-8-3(5)7/h1,4H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.21200000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.976504748 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 46.33 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.27960000000000007 | RDKit |
| molecular_mass | 148.21 g/mol | Legacy Database |
| cas-canonical-smile | O=C1N(N)C(=S)SC1 None | Legacy Database |
| cas-inchi | InChI=1S/C3H4N2OS2/c4-5-2(6)1-8-3(5)7/h1,4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ZBUUHLDYMKTVLT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 92 °C None | Legacy Database |
| cas-name | 3-Aminorhodanine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.089400000000005 | RDKit |
