HRID2312026

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID7914

Isopropyl ether

C6H14O

HCID31275

1,4-Dioxane

C4H8O2

HCID552246

Methyl carbonisothiocyanatidate

C3H3NO2S

结构：NC(=O)Nc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1N

HCID15585470

未命名化合物

PRODUCTS

生成物

结构：COC(=O)NC(=S)Nc1cc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)ccc1NC(N)=O

HCID15585444

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-dac798739d5c4167987f10dc00ccbfce
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

[CH3:1][O:2][C:3](=[O:4])[N:5]=[C:6]=[S:7].[CH:33]([O:34][CH:35]([CH3:36])[CH3:37])([CH3:38])[CH3:39].[F:8][C:9]([c:10]1[cH:11][c:12]([S:16](=[O:17])(=[O:18])[O:19][c:20]2[cH:21][cH:22][c:23]([NH:27][C:28](=[O:29])[NH2:30])[c:24]([NH2:25])[cH:26]2)[cH:13][cH:14][cH:15]1)([F:31])[F:32].[O:40]1[CH2:41][CH2:42][O:43][CH2:44][CH2:45]1>>[CH3:1][O:2][C:3](=[O:4])[NH:5][C:6](=[S:7])[NH:25][c:24]1[c:23]([NH:27][C:28](=[O:29])[NH2:30])[cH:22][cH:21][c:20]([O:19][S:16]([c:12]2[cH:11][c:10]([C:9]([F:8])([F:31])[F:32])[cH:15][cH:14][cH:13]2)(=[O:17])=[O:18])[cH:26]1