FPT
概要
| 表記: | N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-NITRILOMETHYL-PYRIDYL]-THIOUREA |
| 組成式: | C16 H16 F N5 O S |
| 電荷: | 0 |
| 化学式量: | 345.395 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | 1-(5-cyanopyridin-2-yl)-3-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]thiourea |
| OpenEye OEToolkits | 1.5.0 | 1-(5-cyanopyridin-2-yl)-3-[2-(4-ethoxy-3-fluoro-pyridin-2-yl)ethyl]thiourea |
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 | 10.04 | S=C(Nc1ncc(C#N)cc1)NCCc2nccc(OCC)c2F |
| SMILES_CANONICAL | CACTVS | 3.341 | CCOc1ccnc(CCNC(=S)Nc2ccc(cn2)C#N)c1F |
| SMILES | CACTVS | 3.341 | CCOc1ccnc(CCNC(=S)Nc2ccc(cn2)C#N)c1F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCOc1ccnc(c1F)CCNC(=S)Nc2ccc(cn2)C#N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCOc1ccnc(c1F)CCNC(=S)Nc2ccc(cn2)C#N |
| InChI | InChI | 1.03 | InChI=1S/C16H16FN5OS/c1-2-23-13-6-8-19-12(15(13)17)5-7-20-16(24)22-14-4-3-11(9-18)10-21-14/h3-4,6,8,10H,2,5,7H2,1H3,(H2,20,21,22,24) |
| InChIKey | InChI | 1.03 | PQSCCWFMTRVFDA-UHFFFAOYSA-N |
