WLS
概要
| 表記: | 1-(pyridin-4-yl)-N-[(thiophen-2-yl)methyl]methanamine |
| 組成式: | C11 H12 N2 S |
| 電荷: | 0 |
| 化学式量: | 204.291 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 1-(pyridin-4-yl)-N-[(thiophen-2-yl)methyl]methanamine |
| OpenEye OEToolkits | 2.0.7 | 1-pyridin-4-yl-~{N}-(thiophen-2-ylmethyl)methanamine |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | c1(cccs1)CNCc2ccncc2 |
| InChI | InChI | 1.03 | InChI=1S/C11H12N2S/c1-2-11(14-7-1)9-13-8-10-3-5-12-6-4-10/h1-7,13H,8-9H2 |
| InChIKey | InChI | 1.03 | FQIVJKQSUFZNMO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C(NCc1ccncc1)c2sccc2 |
| SMILES | CACTVS | 3.385 | C(NCc1ccncc1)c2sccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(sc1)CNCc2ccncc2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(sc1)CNCc2ccncc2 |
