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5-Bromo-4-Methyl-2-Thiazolamine
CAS: 3034-57-9 | C4H5BrN2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3034-57-9
Molecular Formula:
C4H5BrN2S
Molecular Mass:
193.07 g/mol
Names and Synonyms:
5-Bromo-4-Methyl-2-Thiazolamine
2-Thiazolamine, 5-bromo-4-methyl-
Thiazole, 2-amino-5-bromo-4-methyl-
5-Bromo-4-methyl-2-thiazolamine
2-Amino-5-bromo-4-methylthiazole
2-Amino-4-methyl-5-bromothiazole
(5-Bromo-4-methylthiazol-2-yl)amine
5-Bromo-4-methylthiazol-2-amine
Identifiers:
SMILES:
Cc1[nH]c(=N)sc1Br
InChI:
InChI=1S/C4H5BrN2S/c1-2-3(5)8-4(6)7-2/h1H3,(H2,6,7)
Key Properties
Melting Point
105-108.5 °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 | 193.07 g/mol | CAS Common Chemistry |
| 193.069 g/mol | RDKit | |
| 191.93568126 g/mol | RDKit | |
| Canonical SMILES | BrC=1SC(=NC1C)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H5BrN2S/c1-2-3(5)8-4(6)7-2/h1H3,(H2,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=XZYIDZIGJVUTKE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105-108.5 °C (decomp) | CAS Common Chemistry |
| Name | 5-Bromo-4-methyl-2-thiazolamine | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.62659 | RDKit |
| Molar Refractivity | 36.9614 | RDKit |
