H0X
Summary
| Name: | [(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]acetonitrile |
| 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 | [(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]acetonitrile |
| OpenEye OEToolkits | 1.7.6 | 2-[(6-oxidanylidene-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]ethanenitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(C#N)SC=2NC(C=C(c1ccccc1)N=2)=O |
| InChI | InChI | 1.03 | InChI=1S/C12H9N3OS/c13-6-7-17-12-14-10(8-11(16)15-12)9-4-2-1-3-5-9/h1-5,8H,7H2,(H,14,15,16) |
| InChIKey | InChI | 1.03 | LOXMFYYAURQRNF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1NC(=NC(=C1)c2ccccc2)SCC#N |
| SMILES | CACTVS | 3.385 | O=C1NC(=NC(=C1)c2ccccc2)SCC#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)C2=CC(=O)NC(=N2)SCC#N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)C2=CC(=O)NC(=N2)SCC#N |
