RefMet Compound Details

MW structure42845 (View MW Metabolite Database details)
RefMet nameCimetidine
Systematic name(Z)-1-cyano-2-methyl-3-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine
SMILESCc1c(CSCCN/C(=N\C#N)/NC)nc[nH]1   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass252.115716 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC10H16N6SView other entries in RefMet with this formula
InChIInChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
InChIKeyAQIXAKUUQRKLND-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassAlkaloids
Main ClassHistidine alkaloids
Sub ClassImidazole alkaloids
Pubchem CID2756
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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