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Molecule
2-Amino-5-Nitrothiazole
CAS: 121-66-4 · C3H3N3O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 121-66-4
- Molecular Formula
- C3H3N3O2S
- Molecular Mass
- 145.14 g/mol
Identifiers
CAS Registry Number
121-66-4
SMILES
N=c1[nH]cc([N+](=O)[O-])s1
InChI Key
MIHADVKEHAFNPG-UHFFFAOYSA-N
InChI
InChI=1S/C3H3N3O2S/c4-3-5-1-2(9-3)6(7)8/h1H,(H2,4,5)
Names and Synonyms
- 2-Amino-5-Nitrothiazole Synonym
- 2-Thiazolamine, 5-nitro- Synonym
- Thiazole, 2-amino-5-nitro- Synonym
- 5-Nitro-2-thiazolamine Synonym
- 2-Amino-5-nitrothiazole Synonym
- Enheptin Synonym
- Entramin Synonym
- 5-Nitro-2-thiazolylamine Synonym
- Amnizol soluble Synonym
- Enheptin T Synonym
- Nitramin IDO Synonym
- 5-Nitro-2-aminothiazole Synonym
- 2-Amino-5-nitro-1,3-thiazole Synonym
- 2-Amino-4-nitrothiazole Synonym
- NSC 4 Synonym
- 5-Nitro-thiazole-2-ylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 145.14 g/mol | CAS Common Chemistry |
| 145.143 g/mol | RDKit | |
| 145.136 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C=1SC(=NC1)N | CAS Common Chemistry |
| InChI | InChI=1S/C3H3N3O2S/c4-3-5-1-2(9-3)6(7)8/h1H,(H2,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=MIHADVKEHAFNPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 202 °C (decomp) | CAS Common Chemistry |
| Name | 2-Amino-5-nitrothiazole | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 82.78 Ų | RDKit |
| 87.6 Ų | chempirical lib | |
| LogP | 0.46387 | RDKit |
| 0.4639 | RDKit | |
| Molar Refractivity | 31.178800000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 144.994597336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 145.14 g/mol. Edit any field — others recompute live.
