22Q
Summary
| Name: | (3Z)-5-(2-methylpropyl)-3-(sulfanylmethylidene)pyrazine-2,6(1H,3H)-dione |
| Formula: | C9 H12 N2 O2 S |
| Formal charge: | 0 |
| Formula weight: | 212.269 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3Z)-5-(2-methylpropyl)-3-(sulfanylmethylidene)pyrazine-2,6(1H,3H)-dione |
| OpenEye OEToolkits | 1.7.6 | (5Z)-3-(2-methylpropyl)-5-(sulfanylmethylidene)pyrazine-2,6-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1C(=N/C(C(=O)N1)=C\S)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C9H12N2O2S/c1-5(2)3-6-8(12)11-9(13)7(4-14)10-6/h4-5,14H,3H2,1-2H3,(H,11,12,13)/b7-4- |
| InChIKey | InChI | 1.03 | LANOUHHLDBRRIB-DAXSKMNVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)CC1=N\C(=C/S)C(=O)NC1=O |
| SMILES | CACTVS | 3.385 | CC(C)CC1=NC(=CS)C(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)CC1=N/C(=C\S)/C(=O)NC1=O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC1=NC(=CS)C(=O)NC1=O |
