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 |