A1AQT
Summary
| Name: | N-[2-(4-sulfamoylphenyl)ethyl]methanethioamide |
| Synonyms: | 4-(2-isothiocyanatoethyl)benzenesulfonamide 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-[2-(4-sulfamoylphenyl)ethyl]methanethioamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[2-(4-sulfamoylphenyl)ethyl]methanethioamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(N)(=O)c1ccc(CCNC=S)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C9H12N2O2S2/c10-15(12,13)9-3-1-8(2-4-9)5-6-11-7-14/h1-4,7H,5-6H2,(H,11,14)(H2,10,12,13) |
| InChIKey | InChI | 1.06 | PXYIEGXZIBMDCF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[S](=O)(=O)c1ccc(CCNC=S)cc1 |
| SMILES | CACTVS | 3.385 | N[S](=O)(=O)c1ccc(CCNC=S)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CCNC=S)S(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CCNC=S)S(=O)(=O)N |
