A1CUP
Summary
| Name: | N-(2,4-dimethylphenyl)-N'-[(pyridin-4-yl)methyl]thiourea |
| Formula: | C15 H17 N3 S |
| Formal charge: | 0 |
| Formula weight: | 271.381 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-(2,4-dimethylphenyl)-N'-[(pyridin-4-yl)methyl]thiourea |
| OpenEye OEToolkits | 3.1.0.0 | 1-(2,4-dimethylphenyl)-3-(pyridin-4-ylmethyl)thiourea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Cc1ccc(NC(=S)NCc2ccncc2)c(C)c1 |
| InChI | InChI | 1.06 | InChI=1S/C15H17N3S/c1-11-3-4-14(12(2)9-11)18-15(19)17-10-13-5-7-16-8-6-13/h3-9H,10H2,1-2H3,(H2,17,18,19) |
| InChIKey | InChI | 1.06 | AVMBVPJDQAVSAV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(NC(=S)NCc2ccncc2)c(C)c1 |
| SMILES | CACTVS | 3.385 | Cc1ccc(NC(=S)NCc2ccncc2)c(C)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1ccc(c(c1)C)NC(=S)NCc2ccncc2 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1ccc(c(c1)C)NC(=S)NCc2ccncc2 |
