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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 Mass:
148.21 g/mol
Names and Synonyms:
3-Aminorhodanine
4-Thiazolidinone, 3-amino-2-thioxo-
Rhodanine, 3-amino-
3-Amino-2-thioxo-4-thiazolidinone
3-Aminorhodanine
N-Aminorhodanine
3-Amino-2-thioxo-1,3-thiazolidin-4-one
NSC 23272
3-Amino-2-sulfanylidene-1,3-thiazolidin-4-one
Identifiers:
SMILES:
NN1C(=O)CSC1=S
InChI:
InChI=1S/C3H4N2OS2/c4-5-2(6)1-8-3(5)7/h1,4H2
Key Properties
Melting Point
92 °C
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 | 148.21 g/mol | CAS Common Chemistry |
| 148.21200000000002 g/mol | RDKit | |
| 147.976504748 g/mol | RDKit | |
| Canonical SMILES | O=C1N(N)C(=S)SC1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H4N2OS2/c4-5-2(6)1-8-3(5)7/h1,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZBUUHLDYMKTVLT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92 °C | CAS Common Chemistry |
| Name | 3-Aminorhodanine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.33 Ų | RDKit |
| LogP | -0.27960000000000007 | RDKit |
| Molar Refractivity | 36.089400000000005 | RDKit |
