8SJ
Summary
| Name: | (4-nitrophenyl)methyl carbamimidothioate |
| Formula: | C8 H9 N3 O2 S |
| Formal charge: | 0 |
| Formula weight: | 211.241 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4-nitrophenyl)methyl carbamimidothioate |
| OpenEye OEToolkits | 2.0.6 | (4-nitrophenyl)methyl carbamimidothioate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | [N+]([O-])(=O)c1ccc(cc1)CSC(=[N@H])N |
| InChI | InChI | 1.03 | InChI=1S/C8H9N3O2S/c9-8(10)14-5-6-1-3-7(4-2-6)11(12)13/h1-4H,5H2,(H3,9,10) |
| InChIKey | InChI | 1.03 | YNTWTDHRYRBPOL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=N)SCc1ccc(cc1)[N+]([O-])=O |
| SMILES | CACTVS | 3.385 | NC(=N)SCc1ccc(cc1)[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | [H]/N=C(\N)/SCc1ccc(cc1)[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1CSC(=N)N)[N+](=O)[O-] |
