JOM
概要
| 表記: | 5-{[4-(trifluoromethyl)phenyl]amino}-1,3,4-thiadiazole-2(3H)-thione |
| 組成式: | C9 H6 F3 N3 S2 |
| 電荷: | 0 |
| 化学式量: | 277.289 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 | 5-{[4-(trifluoromethyl)phenyl]amino}-1,3,4-thiadiazole-2(3H)-thione |
| OpenEye OEToolkits | 2.0.6 | 5-[[4-(trifluoromethyl)phenyl]amino]-3~{H}-1,3,4-thiadiazole-2-thione |
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 | C2(Nc1ccc(cc1)C(F)(F)F)=NNC(=S)S2 |
| InChI | InChI | 1.03 | InChI=1S/C9H6F3N3S2/c10-9(11,12)5-1-3-6(4-2-5)13-7-14-15-8(16)17-7/h1-4H,(H,13,14)(H,15,16) |
| InChIKey | InChI | 1.03 | ZYXQGZKFNXNWHP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)c1ccc(NC2=NNC(=S)S2)cc1 |
| SMILES | CACTVS | 3.385 | FC(F)(F)c1ccc(NC2=NNC(=S)S2)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1C(F)(F)F)NC2=NNC(=S)S2 |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1C(F)(F)F)NC2=NNC(=S)S2 |
