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2-Amino-5-Nitrothiazole
CAS: 121-66-4 | C3H3N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
121-66-4
Molecular Formula:
C3H3N3O2S
Molecular Mass:
145.14 g/mol
Names and Synonyms:
2-Amino-5-Nitrothiazole
2-Thiazolamine, 5-nitro-
Thiazole, 2-amino-5-nitro-
5-Nitro-2-thiazolamine
2-Amino-5-nitrothiazole
Enheptin
Entramin
5-Nitro-2-thiazolylamine
Amnizol soluble
Enheptin T
Nitramin IDO
5-Nitro-2-aminothiazole
2-Amino-5-nitro-1,3-thiazole
2-Amino-4-nitrothiazole
NSC 4
5-Nitro-thiazole-2-ylamine
Identifiers:
SMILES:
N=c1[nH]cc([N+](=O)[O-])s1
InChI:
InChI=1S/C3H3N3O2S/c4-3-5-1-2(9-3)6(7)8/h1H,(H2,4,5)
Key Properties
Melting Point
202 °C (decomp)
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 | 145.14 g/mol | CAS Common Chemistry |
| 145.143 g/mol | RDKit | |
| 144.994597336 g/mol | RDKit | |
| 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 |
| LogP | 0.46387 | RDKit |
| Molar Refractivity | 31.178800000000003 | RDKit |
