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Molecule
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
Identifiers
CAS Registry Number
1438-16-0
SMILES
NN1C(=O)CSC1=S
InChI Key
ZBUUHLDYMKTVLT-UHFFFAOYSA-N
InChI
InChI=1S/C3H4N2OS2/c4-5-2(6)1-8-3(5)7/h1,4H2
Names and Synonyms
- 3-Aminorhodanine Systematic Name
- 4-Thiazolidinone, 3-amino-2-thioxo- Synonym
- Rhodanine, 3-amino- Synonym
- 3-Amino-2-thioxo-4-thiazolidinone Synonym
- 3-Aminorhodanine Synonym
- N-Aminorhodanine Synonym
- 3-Amino-2-thioxo-1,3-thiazolidin-4-one Synonym
- NSC 23272 Synonym
- 3-Amino-2-sulfanylidene-1,3-thiazolidin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.21 g/mol | CAS Common Chemistry |
| 148.21200000000002 g/mol | RDKit | |
| 148.212 g/mol | RDKit | |
| 148.198 g/mol | chempirical lib | |
| 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 |
| -0.2796 | RDKit | |
| Molar Refractivity | 36.089400000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 147.976504748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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20
0 ppm
| 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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MW = 148.21 g/mol. Edit any field — others recompute live.
