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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 Weight:
145.143 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)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 145.14 g/mol | Legacy Database |
| cas-canonical-smile | O=N(=O)C=1SC(=NC1)N None | Legacy Database |
| cas-inchi | InChI=1S/C3H3N3O2S/c4-3-5-1-2(9-3)6(7)8/h1H,(H2,4,5) None | Legacy Database |
| cas-inchi-key | InChIKey=MIHADVKEHAFNPG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 202 °C (decomp) None | Legacy Database |
| cas-name | 2-Amino-5-nitrothiazole None | Legacy Database |
| LogP | 0.46387 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 145.143 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.994597336 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 82.78 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.178800000000003 | RDKit |
