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Figure 1. The molecular structure of caffeine. Caffeine belongs to the family of heterocyclic compounds known as purines. It has the systematic name 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione; it is also known as 1,3,7-trimethylxanthine, and 1,3,7-trimethyl-2,6-dioxopurine.
The functional groups in caffeine are amine and amide. The structure of caffeine is. Let's look first at the 5-membered ring. The two N atoms are part of amine groups. The #C=C# and #C=N# bonds look like functional groups, but they are neither alkene nor imine groups. They are both part of the 5-membered system called an imidazole ring.