Identifier Cleaner

Convert between SMILES, InChI, InChIKey, and compound names. Supports PubChem name resolution as a fallback when the input is a common drug name.

Example: aspirin → CC(=O)Oc1ccccc1C(=O)O

Free Research Context Use this tool freely, then open the research home or demo workspace when you want project context.

Research home Demo workspace

Canonical SMILES N=C(NCc1ccccc1)Nc1nc(-c2cc3ccccc3[nH]2)cs1

InChI

InChI=1S/C19H17N5S/c20-18(21-11-13-6-2-1-3-7-13)24-19-23-17(12-25-19)16-10-14-8-4-5-9-15(14)22-16/h1-10,12,22H,11H2,(H3,20,21,23,24)

InChIKey ZPFDTTGBHZESRW-UHFFFAOYSA-N

Molecular Weight

347.45