| Canonical Smiles | CC1=NOC(=C1C(=S)N)N |
|---|---|
| IUPAC Name | 5-amino-3-methyl-1,2-oxazole-4-carbothioamide |
| InChIKey | JCHIRTNOMMLNPL-UHFFFAOYSA-N |
| INCHI | 1S/C5H7N3OS/c1-2-3(5(7)10)4(6)9-8-2/h6H2,1H3,(H2,7,10) |
| Molecular Weight | 157.2 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Isoxazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Isoxazoles |
| Alternative Parents | Thioamides Heteroaromatic compounds Thiocarboxylic acid amides Oxacyclic compounds Azacyclic compounds Thiocarbonyl compounds Primary amines Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Isoxazole - Thioamide - Heteroaromatic compound - Thiocarboxylic acid amide - Azacycle - Oxacycle - Amine - Hydrocarbon derivative - Organopnictogen compound - Thiocarbonyl group - Organic oxygen compound - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as isoxazoles. These are heterocyclic organic compounds containing an isoxazole moiety, with a structure characterized by a five-member aromatic ring with one oxygen atom and one nitrogen atom at ring positions 1 and 2, respectively. |
| External Descriptors | Not available |
| Molecular Weight | 157.200 g/mol |
|---|---|
| XLogP3 | 0.400 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Exact Mass | 157.031 Da |
| Monoisotopic Mass | 157.031 Da |
| Topological Polar Surface Area | 110.000 Ų |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Complexity | 152.000 |
| 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 |
