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Molecule
2-Thiazolamine, 5-Bromo-, Hydrobromide (1:1)
CAS: 61296-22-8 · C3H4Br2N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 61296-22-8
- Molecular Formula
- C3H4Br2N2S
- Molecular Mass
- 259.95 g/mol
Identifiers
CAS Registry Number
61296-22-8
SMILES
Br.N=c1[nH]cc(Br)s1
InChI Key
NUSVDASTCPBUIP-UHFFFAOYSA-N
InChI
InChI=1S/C3H3BrN2S.BrH/c4-2-1-6-3(5)7-2;/h1H,(H2,5,6);1H
Names and Synonyms
- 2-Thiazolamine, 5-Bromo-, Hydrobromide (1:1) Systematic Name
- 2-Thiazolamine, 5-bromo-, hydrobromide (1:1) Synonym
- 2-Thiazolamine, 5-bromo-, monohydrobromide Synonym
- 2-Amino-5-bromo-1,3-thiazole hydrobromide Synonym
- 5-Bromo-2-aminothiazole hydrobromide Synonym
- 2-Amino-5-bromothiazole hydrobromide Synonym
- 5-Bromo-1,3-thiazol-2-amine hydrobromide Synonym
- 2-Amino-5-bromothiazole monohydrobromide Synonym
- (5-Bromothiazol-2-yl)amine hydrobromide Synonym
- 5-Bromothiazol-2-amine hydrobromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.95 g/mol | CAS Common Chemistry |
| 259.954 g/mol | RDKit | |
| 259.947 g/mol | chempirical lib | |
| Canonical SMILES | Br.BrC=1SC(=NC1)N | CAS Common Chemistry |
| InChI | InChI=1S/C3H3BrN2S.BrH/c4-2-1-6-3(5)7-2;/h1H,(H2,5,6);1H | CAS Common Chemistry |
| InChI Key | InChIKey=NUSVDASTCPBUIP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 163-164 °C | CAS Common Chemistry |
| Name | 2-Thiazolamine, 5-bromo-, hydrobromide (1:1) | 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 | 1.89607 | RDKit |
| 1.8961 | RDKit | |
| Molar Refractivity | 42.546400000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 257.846193328 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.
External Resources
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MW = 259.95 g/mol. Edit any field — others recompute live.
