Structure Information
Structure

Compound Identification

SMILES

CC1=C(CCOC(=O)C2=C(C=C(C=C2)N=[N+]=[N-])[N+]([O-])=O)SC=[N+]1CC1=CN=C(C)N=C1N

InChIKey

InChIKey=HCYRGLFOJTUXNJ-UHFFFAOYSA-N

Formula

C19H19N8O4S

Mass

455.47

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Taxonomic Classification

Taxonomy Tree

Kingdom

Organic compounds

Superclass

Organoheterocyclic compounds

Class

Diazines

Subclass

Pyrimidines and pyrimidine derivatives

Intermediate Tree Nodes

Not available

Direct Parent

Thiamines

Alternative Parents

Molecular Framework

Aromatic heteromonocyclic compounds

Substituents

Thiamine - Nitrobenzoate - Benzoate ester - Benzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Phenylazide - 4,5-disubstituted 1,3-thiazole - Aminopyrimidine - Monocyclic benzene moiety - Imidolactam - Benzenoid - Thiazole - Azole - Heteroaromatic compound - Amino acid or derivatives - Azo compound - Azo imide - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Azacycle - Organic oxoazanium - Organic oxygen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Primary amine - Organic salt - Organonitrogen compound - Organooxygen compound - Organic cation - Aromatic heteromonocyclic compound

Description

This compound belongs to the class of organic compounds known as thiamines. These are compounds containing a thiamine moiety, which is structurally characterized by a 3-[(4-Amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-5-yl backbone.

External Descriptors

Not available

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