I5I
Summary
| Name: | 2-(5-isothiocyanato-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole |
| Synonyms: | 2-(imidazolin-2-yl)-5-isothiocyanatobenzofuran |
| Formula: | C12 H9 N3 O S |
| Formal charge: | 0 |
| Formula weight: | 243.284 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-(5-isothiocyanato-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole |
| OpenEye OEToolkits | 1.7.0 | 2-(5-isothiocyanato-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | S=C=N\c3cc1c(oc(c1)C2=NCCN2)cc3 |
| SMILES_CANONICAL | CACTVS | 3.370 | S=C=Nc1ccc2oc(cc2c1)C3=NCCN3 |
| SMILES | CACTVS | 3.370 | S=C=Nc1ccc2oc(cc2c1)C3=NCCN3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc2c(cc1N=C=S)cc(o2)C3=NCCN3 |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc2c(cc1N=C=S)cc(o2)C3=NCCN3 |
| InChI | InChI | 1.03 | InChI=1S/C12H9N3OS/c17-7-15-9-1-2-10-8(5-9)6-11(16-10)12-13-3-4-14-12/h1-2,5-6H,3-4H2,(H,13,14) |
| InChIKey | InChI | 1.03 | RUDBUHTXVGVWTA-UHFFFAOYSA-N |
