Summary
IMPPAT Phytochemical identifier: IMPHY000005
Phytochemical name: Thiamine
Synonymous chemical names:aneurin, aneurine, thiamin, thiamine, vitamin b-1, vitamin b1
External chemical identifiers:CID:1130, ChEMBL:CHEMBL1547, ChEBI:18385, ZINC:ZINC000000049153, FDASRS:4ABT0J945J, SureChEMBL:SCHEMBL22129283, MolPort-001-920-086
Chemical structure information
SMILES:
OCCc1sc[n+](c1C)Cc1cnc(nc1N)CInChI:
InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1InChIKey:
JZRWCGZRTZMZEH-UHFFFAOYSA-NDeepSMILES:
OCCcsc[n+]c5C))Cccncnc6N)))CFunctional groups:
CO, cN, c[n+](c)C, cnc, csc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ncc(C[n+]2ccsc2)cn1Scaffold Graph/Node level:
C1NCC(CN2CCSC2)CN1Scaffold Graph level:
C1CCC(CC2CCCC2)CC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Organoheterocyclic compoundsClassyFire Class: Diazines
ClassyFire Subclass: Pyrimidines and pyrimidine derivatives
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Nicotinic acid alkaloids
NP Classifier Class: Pyridine alkaloids
NP-Likeness score: -0.1
Chemical structure download