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Molecule
5-Bromo-4-Methyl-2-Thiazolamine
CAS: 3034-57-9 · C4H5BrN2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3034-57-9
- Molecular Formula
- C4H5BrN2S
- Molecular Mass
- 193.07 g/mol
Identifiers
CAS Registry Number
3034-57-9
SMILES
Cc1[nH]c(=N)sc1Br
InChI Key
XZYIDZIGJVUTKE-UHFFFAOYSA-N
InChI
InChI=1S/C4H5BrN2S/c1-2-3(5)8-4(6)7-2/h1H3,(H2,6,7)
Names and Synonyms
- 5-Bromo-4-Methyl-2-Thiazolamine Synonym
- 2-Thiazolamine, 5-bromo-4-methyl- Synonym
- Thiazole, 2-amino-5-bromo-4-methyl- Synonym
- 5-Bromo-4-methyl-2-thiazolamine Synonym
- 2-Amino-5-bromo-4-methylthiazole Synonym
- 2-Amino-4-methyl-5-bromothiazole Synonym
- (5-Bromo-4-methylthiazol-2-yl)amine Synonym
- 5-Bromo-4-methylthiazol-2-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.07 g/mol | CAS Common Chemistry |
| 193.069 g/mol | RDKit | |
| 193.947 g/mol | chempirical lib | |
| 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 |
| 1.6266 | RDKit | |
| Molar Refractivity | 36.9614 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 191.93568126 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 193.07 g/mol. Edit any field — others recompute live.
