RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0199783
RefMet name	Thiouracil
Systematic name	2-thioxo-2,3-dihydropyrimidin-4(1H)-one
Synonyms	PubChem Synonyms
Exact mass	128.004433 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C4H4N2OS	View other entries in RefMet with this formula
Molecular descriptors
Molfile	66965 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	ZEMGGZBWXRYJHK-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1c[nH]c(=S)[nH]c1=O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Nucleic acids
Main Class	Pyrimidines
Sub Class	Pyrimidones
Distribution of Thiouracil in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Thiouracil
External Links
Pubchem CID	1269845
ChEBI ID	348530
HMDB ID	HMDB0245323
MetaCyc ID	CPD-11283
EPA CompTox	DTXCID40209111
Spectral data for Thiouracil standards
MassBank(EU)	View MS spectra