| Canonical Smiles | CCC1=CC=C(C=C1)C2=NN=C(S2)N |
|---|---|
| IUPAC Name | 5-(4-ethylphenyl)-1,3,4-thiadiazol-2-amine |
| InChIKey | RXTFAFIUEXCNFK-UHFFFAOYSA-N |
| INCHI | 1S/C10H11N3S/c1-2-7-3-5-8(6-4-7)9-12-13-10(11)14-9/h3-6H,2H2,1H3,(H2,11,13) |
| Isomeric SMILES | CCC1=CC=C(C=C1)C2=NN=C(S2)N |
| PubChem CID | 3567255 |
| Molecular Weight | 205.28 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Thiadiazoles |
| Intermediate Tree Nodes | Aminothiadiazoles - 2-amino-1,3,4-thiadiazoles |
| Direct Parent | 2-amino-5-substituted-1,3,4-thiadiazoles |
| Alternative Parents | Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Primary amines Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 2-amino-5-substituted-1,3,4-thiadiazole - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 2-amino-5-substituted-1,3,4-thiadiazoles. These are thiadiazoles with an amino group attached to the 2-position of a 1,3,4-thiadiazole ring, as well as a substituent at the 5-position. |
| External Descriptors | Not available |
| Molecular Weight | 205.280 g/mol |
|---|---|
| XLogP3 | 2.500 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 205.067 Da |
| Monoisotopic Mass | 205.067 Da |
| Topological Polar Surface Area | 80.000 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 180.000 |
| 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 | 1 |
