Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43060
Common Name:	Methimazole
Systematic Name:	1-methyl-2,3-dihydro-1H-imidazole-2-thione
RefMet Name:	Methimazole
Synonyms:	[PubChem Synonyms]
Exact Mass:	114.0252 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C4H6N2S
InChIKey:	PMRYVIKBURPHAH-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Azolines [C0002490]
ClassyFire subclass:	Imidazolines [C0000079]
ClassyFire direct parent:	Imidazolethiones [C0002337]
MoNA MS spectra:	View MS spectra
SMILES:	Cn1cc[nH]c1=S
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1349907
CHEBI ID:	50673
HMDB ID:	HMDB0014901
KEGG ID:	C07190
Chemspider ID:	1131173
MetaCyc ID:	CPD-11282
EPA CompTox DB:	DTXCID10209067
Plant Metabolite Hub(Pmhub):	MS000003454

Calculated physicochemical properties (?):

Heavy Atoms:	7
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	0
van der Waals Molecular volume:	89.73 Å3 molecule-1
Toplogical Polar Sufrace Area:	20.72 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	1
logP:	0.93
Molar Refractivity:	30.53
Fraction sp3 Carbons:	0.25
sp3 Carbons:	1

Human Pathway links:

REACTOME pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y