HRID112173

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID6344

Dichloromethane

CH2Cl2

HCID11167

Methyl isothiocyanate

C2H3NS

结构：CCOc1cc(C(F)(F)F)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCC#N)CC1

HCID11181500

未命名化合物

PRODUCTS

生成物

结构：CCOc1cc(C(F)(F)F)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(C(=S)NC)CC1

HCID11250886

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-db71dc40a79c400098216f1c57ae0b16
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[CH2:50]([Cl:51])[Cl:52].[CH3:46][N:47]=[C:48]=[S:49].[Cl:2][c:3]1[cH:4][cH:5][c:6]([CH:9]2[N:10]=[C:11]([c:33]3[c:34]([O:43][CH2:44][CH3:45])[cH:35][c:36]([C:39]([F:40])([F:41])[F:42])[cH:37][cH:38]3)[N:12]([C:21](=[O:22])[N:23]3[CH2:24][CH2:25][N:26]([CH2:29][CH2:30][C:31]#[N:32])[CH2:27][CH2:28]3)[CH:13]2[c:14]2[cH:15][cH:16][c:17]([Cl:20])[cH:18][cH:19]2)[cH:7][cH:8]1.[ClH:1]>>[Cl:2][c:3]1[cH:4][cH:5][c:6]([CH:9]2[N:10]=[C:11]([c:33]3[c:34]([O:43][CH2:44][CH3:45])[cH:35][c:36]([C:39]([F:40])([F:41])[F:42])[cH:37][cH:38]3)[N:12]([C:21](=[O:22])[N:23]3[CH2:24][CH2:25][N:26]([C:48]([NH:47][CH3:46])=[S:49])[CH2:27][CH2:28]3)[CH:13]2[c:14]2[cH:15][cH:16][c:17]([Cl:20])[cH:18][cH:19]2)[cH:7][cH:8]1