SD9
概要
| 表記: | Cimetidine |
| 別名: | 2-cyano-1-methyl-3-[2-[(5-methyl-1~{H}-imidazol-4-yl)methylsulfanyl]ethyl]guanidine |
| 組成式: | C10 H16 N6 S |
| 電荷: | 0 |
| 化学式量: | 252.339 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.7 | 2-cyano-1-methyl-3-[2-[(5-methyl-1~{H}-imidazol-4-yl)methylsulfanyl]ethyl]guanidine |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.06 | InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) |
| InChIKey | InChI | 1.06 | AQIXAKUUQRKLND-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(NCCSCc1nc[nH]c1C)=NC#N |
| SMILES | CACTVS | 3.385 | CNC(NCCSCc1nc[nH]c1C)=NC#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(nc[nH]1)CSCCN/C(=N\C#N)/NC |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(nc[nH]1)CSCCNC(=NC#N)NC |
