A1AQU
Summary
| Name: | N-{[4-(methanesulfonamido)phenyl]methyl}methanethioamide |
| Synonyms: | N-(4-(isothiocyanatomethyl)phenyl)methanesulfonamide bound form |
| Formula: | C9 H12 N2 O2 S2 |
| Formal charge: | 0 |
| Formula weight: | 244.334 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{[4-(methanesulfonamido)phenyl]methyl}methanethioamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[[4-(methylsulfonylamino)phenyl]methyl]methanethioamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(C)(=O)Nc1ccc(cc1)CNC=S |
| InChI | InChI | 1.06 | InChI=1S/C9H12N2O2S2/c1-15(12,13)11-9-4-2-8(3-5-9)6-10-7-14/h2-5,7,11H,6H2,1H3,(H,10,14) |
| InChIKey | InChI | 1.06 | UYZBHSQAOCSARR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)Nc1ccc(CNC=S)cc1 |
| SMILES | CACTVS | 3.385 | C[S](=O)(=O)Nc1ccc(CNC=S)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)Nc1ccc(cc1)CNC=S |
| SMILES | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)Nc1ccc(cc1)CNC=S |
