methimazole   

GtoPdb Ligand ID: 6649

Synonyms: Tapazole® | Thiamazole®
methimazole is an approved drug (FDA (1950))
Compound class: Synthetic organic
Comment: Methimazole is a thioamide antithyroid drug which acts as a thyroperoxidase inhibitor and reduces serum CXCL10 (a chemokine that participates in the self-perpetuation of the inflammatory processes in patients with autoimmune thyroid disease) from thyrocytes [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 0
Topological polar surface area 56.62
Molecular weight 114.03
XLogP 0.65
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Cn1ccnc1S
Isomeric SMILES Cn1ccnc1S
InChI InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
InChI Key PMRYVIKBURPHAH-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (1950))
WHO Essential Medicine WHO Model List of Essential Medicines (21st List, 2019). Access PDF version.
IUPAC Name
1-methyl-3H-imidazole-2-thione
Synonyms
Tapazole® | Thiamazole®
Database Links
BitterDB Ligand 115
CAS Registry No. 60-56-0
ChEMBL Ligand CHEMBL1515
DrugBank Ligand DB00763
DrugCentral Ligand 1745
GtoPdb PubChem SID 178103262
PubChem CID 1349907
RCSB PDB Ligand MMZ
Search Google for chemical match using the InChIKey PMRYVIKBURPHAH-UHFFFAOYSA-N
Search Google for chemicals with the same backbone PMRYVIKBURPHAH
Search UniChem for chemical match using the InChIKey PMRYVIKBURPHAH-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone PMRYVIKBURPHAH
Wikipedia Methimazole