Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000067

Phytochemical name: Thiamine

Synonymous chemical names:
thiamine, vitamin b-1, aneurine, thiamin, aneurin, vitamin b1

External chemical identifiers:
CID:CID_1130, ChEMBL:CHEMBL1547, ChEBI:CHEBI:18385, ZINC:ZINC000000049153, FDASRS:4ABT0J945J, SureChEMBL:SCHEMBL22129283, MolPort-001-920-086

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Chemical structure information

SMILES:
OCCc1sc[n+](c1C)Cc1cnc(nc1N)C

InChI:
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+1

InChIKey:
JZRWCGZRTZMZEH-UHFFFAOYSA-N

DeepSMILES:
OCCcsc[n+]c5C))Cccncnc6N)))C

Functional groups:
CO, csc, c[n+](C)c, cnc, cN

Link to spectral information:
MSBNK-RIKEN_NPDepo-CB000299, MSBNK-RIKEN-PR100608, MSBNK-RIKEN-PR100203, MSBNK-Keio_Univ-KO009296, MSBNK-Keio_Univ-KO009295, MSBNK-Keio_Univ-KO009294, MSBNK-Keio_Univ-KO004190, MSBNK-Keio_Univ-KO004188, MSBNK-Keio_Univ-KO004189, MSBNK-Keio_Univ-KO004186, MSBNK-Keio_Univ-KO001937, MSBNK-Keio_Univ-KO001936, MSBNK-Keio_Univ-KO001935, MSBNK-Keio_Univ-KO001934, MSBNK-Keio_Univ-KO001933, MSBNK-ACES_SU-AS000764, MSBNK-Keio_Univ-KO004187

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ncc(C[n+]2ccsc2)cn1

Scaffold Graph/Node level:
C1NCC(CN2CCSC2)CN1

Scaffold Graph level:
C1CCC(CC2CCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Diazines

ClassyFire Subclass: Pyrimidines and pyrimidine derivatives

NP-Likeness score: -0.1

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Chemical structure download