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Molecule
2-Thiazolamine, 4,5-Dimethyl-, Hydrobromide (1:1)
CAS: 7170-76-5 · C5H9BrN2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7170-76-5
- Molecular Formula
- C5H9BrN2S
- Molecular Mass
- 209.11 g/mol
Identifiers
CAS Registry Number
7170-76-5
SMILES
Br.Cc1[nH]c(=N)sc1C
InChI Key
CATCJRCKBGAMKK-UHFFFAOYSA-N
InChI
InChI=1S/C5H8N2S.BrH/c1-3-4(2)8-5(6)7-3;/h1-2H3,(H2,6,7);1H
Names and Synonyms
- 2-Thiazolamine, 4,5-Dimethyl-, Hydrobromide (1:1) Synonym
- 2-Thiazolamine, 4,5-dimethyl-, hydrobromide (1:1) Synonym
- Thiazole, 2-amino-4,5-dimethyl-, hydrobromide Synonym
- 2-Thiazolamine, 4,5-dimethyl-, monohydrobromide Synonym
- 2-Amino-4,5-dimethylthiazole hydrobromide Synonym
- 4,5-Dimethylthiazol-2-amine hydrobromide Synonym
- 4,5-Dimethyl-1,3-thiazol-2-amine hydrobromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.11 g/mol | CAS Common Chemistry |
| 209.112 g/mol | RDKit | |
| 209.99 g/mol | chempirical lib | |
| Canonical SMILES | Br.N1=C(SC(=C1C)C)N | CAS Common Chemistry |
| InChI | InChI=1S/C5H8N2S.BrH/c1-3-4(2)8-5(6)7-3;/h1-2H3,(H2,6,7);1H | CAS Common Chemistry |
| InChI Key | InChIKey=CATCJRCKBGAMKK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Thiazolamine, 4,5-dimethyl-, hydrobromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.64 Ų | RDKit |
| LogP | 1.75041 | RDKit |
| 1.7504 | RDKit | |
| Molar Refractivity | 44.320400000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 207.966981388 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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
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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 = 209.11 g/mol. Edit any field — others recompute live.
