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| Canonical Smiles | CC1=C(C=CC(=C1)CC2=CN=C(S2)N)Br.Cl |
|---|---|
| IUPAC Name | 5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-amine;hydrochloride |
| InChIKey | RBCSBIXHZPBULW-UHFFFAOYSA-N |
| INCHI | 1S/C11H11BrN2S.ClH/c1-7-4-8(2-3-10(7)12)5-9-6-14-11(13)15-9;/h2-4,6H,5H2,1H3,(H2,13,14);1H |
| Molecular Weight | 319.65 |
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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 | 2,5-disubstituted thiazoles |
| Alternative Parents | Toluenes Bromobenzenes Aryl bromides 2-amino-1,3-thiazoles Heteroaromatic compounds Azacyclic compounds Primary amines Organobromides Hydrochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 2,5-disubstituted 1,3-thiazole - Bromobenzene - Halobenzene - Toluene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - 1,3-thiazol-2-amine - Heteroaromatic compound - Azacycle - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Primary amine - Organic nitrogen compound - Hydrochloride - Amine - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 2,5-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2 and 5 only. |
| External Descriptors | Not available |
| Molecular Weight | 319.650 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 317.959 Da |
| Monoisotopic Mass | 317.959 Da |
| Topological Polar Surface Area | 67.200 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 215.000 |
| 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 |