Compound Identification
SMILES
CC1=C(CCOC(=O)C2=CC=C(C=C2)[N+]([O-])=O)SC=[N+]1CC1=C[NH+]=C(C)N=C1N
InChIKey
InChIKey=TUXJKQBIEDEWMK-UHFFFAOYSA-O
Formula
C19H21N5O4S
Mass
415.47
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Organoheterocyclic compounds
-
Class
Diazines
-
Subclass
Pyrimidines and pyrimidine derivatives
- Level 5 Thiamines
-
Subclass
Pyrimidines and pyrimidine derivatives
-
Class
Diazines
-
Superclass
Organoheterocyclic compounds
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Diazines
Subclass
Pyrimidines and pyrimidine derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Thiamines
Alternative Parents
Nitrobenzoic acids and derivatives Benzoic acid esters Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds 4,5-disubstituted thiazoles Aminopyrimidines and derivatives Imidolactams Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Organic oxoazanium compounds Azacyclic compounds Organic oxides Primary amines Hydrocarbon derivatives Organic salts Organooxygen compounds Organic cations
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Thiamine - Nitrobenzoate - Benzoate ester - Benzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - 4,5-disubstituted 1,3-thiazole - Aminopyrimidine - Monocyclic benzene moiety - Imidolactam - Benzenoid - Thiazole - Azole - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Organic oxoazanium - Azacycle - Organic salt - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Primary amine - Organic oxygen compound - Organonitrogen compound - Amine - 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