| Canonical Smiles | C1=CC=C(C=C1)C2=C(SC(=N2)N)Br.Br |
|---|---|
| IUPAC Name | 5-bromo-4-phenyl-1,3-thiazol-2-amine;hydrobromide |
| InChIKey | FMKHSRXOMBJZEA-UHFFFAOYSA-N |
| INCHI | 1S/C9H7BrN2S.BrH/c10-8-7(12-9(11)13-8)6-4-2-1-3-5-6;/h1-5H,(H2,11,12);1H |
| Isomeric SMILES | C1=CC=C(C=C1)C2=C(SC(=N2)N)Br.Br |
| PubChem CID | 43811210 |
| Molecular Weight | 336.06 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Thiazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 2,4,5-trisubstituted thiazoles |
| Alternative Parents | Benzene and substituted derivatives Aryl bromides 2-amino-1,3-thiazoles Heteroaromatic compounds Azacyclic compounds Primary amines Organobromides Hydrocarbon derivatives Hydrobromides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 2,4,5-trisubstituted 1,3-thiazole - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - 1,3-thiazol-2-amine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Primary amine - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrobromide - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only. |
| External Descriptors | Not available |
| Melt Point(°C) | 195-197° |
|---|---|
| Molecular Weight | 336.050 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 335.875 Da |
| Monoisotopic Mass | 333.877 Da |
| Topological Polar Surface Area | 67.200 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 173.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 2 |
