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 |