RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137049
RefMet name	Thiodicarb
Systematic name	dimethyl N,N'-[sulfanediylbis(carbamoyloxy)]diethanimidothioate
Synonyms	PubChem Synonyms
Exact mass	326.017717 (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	C8H14N4O4S3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	55904 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C8H14N4O4S3/c1-5(17-3)9-15-7(13)11-19-12-8(14)16-10-6(2)18-4/h1-4H3,(H,11,13)(H,12,14)
InChIKey	BAKXBZPQTXCKRR-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=NOC(=O)NSNC(=O)ON=C(C)SC)SC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organosulfur compounds
Main Class	Organosulfur compounds
Sub Class	Sulfenyl compounds
Distribution of Thiodicarb 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 Thiodicarb
External Links
Pubchem CID	16126809
ChEBI ID	38548
KEGG ID	C18423
HMDB ID	HMDB0259010
EPA CompTox	DTXCID50810232
Spectral data for Thiodicarb standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)