A5I
Summary
| Name: | N-(3,5-dimetoxy-4-hydroxybenzyliden)thiosemicarbazone |
| Synonyms: | 1-[(E)-(3,5-dimethoxy-4-oxidanyl-phenyl)methylideneamino]thiourea |
| Formula: | C10 H13 N3 O3 S |
| Formal charge: | 0 |
| Formula weight: | 255.294 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[(~{E})-(3,5-dimethoxy-4-oxidanyl-phenyl)methylideneamino]thiourea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C10H13N3O3S/c1-15-7-3-6(5-12-13-10(11)17)4-8(16-2)9(7)14/h3-5,14H,1-2H3,(H3,11,13,17)/b12-5+ |
| InChIKey | InChI | 1.06 | VQIQQYLIOAABJK-LFYBBSHMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(\C=N\NC(N)=S)cc(OC)c1O |
| SMILES | CACTVS | 3.385 | COc1cc(C=NNC(N)=S)cc(OC)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1cc(cc(c1O)OC)/C=N/NC(=S)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1cc(cc(c1O)OC)C=NNC(=S)N |
