DXO
Summary
| Name: | 2-(2,6-DIMETHYLPHENYL)-4-(METHYLSULFANYL)-6-(PIPERAZIN-1-YL)-1,3,5-TRIAZINE |
| Formula: | C16 H21 N5 S |
| Formal charge: | 0 |
| Formula weight: | 315.436 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-(2,6-dimethylphenyl)-4-(methylsulfanyl)-6-(piperazin-1-yl)-1,3,5-triazine |
| OpenEye OEToolkits | 1.7.6 | 2-(2,6-dimethylphenyl)-4-methylsulfanyl-6-piperazin-1-yl-1,3,5-triazine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n1c(SC)nc(nc1N2CCNCC2)c3c(cccc3C)C |
| InChI | InChI | 1.03 | InChI=1S/C16H21N5S/c1-11-5-4-6-12(2)13(11)14-18-15(20-16(19-14)22-3)21-9-7-17-8-10-21/h4-6,17H,7-10H2,1-3H3 |
| InChIKey | InChI | 1.03 | BTBDLXYXRSAUSS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSc1nc(nc(n1)c2c(C)cccc2C)N3CCNCC3 |
| SMILES | CACTVS | 3.385 | CSc1nc(nc(n1)c2c(C)cccc2C)N3CCNCC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cccc(c1c2nc(nc(n2)SC)N3CCNCC3)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cccc(c1c2nc(nc(n2)SC)N3CCNCC3)C |
