HRID120603

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

2 次

HCID6365

1,1-Dichloroethane

C2H4Cl2

HCID7672

Phenyl isocyanate

C7H5NO

HCID8471

Triethylamine

C6H15N

结构：CCc1cc(C(=O)c2ccccc2Cl)c(-n2c(C)nnc2CN)s1

HCID12434343

未命名化合物

PRODUCTS

生成物

结构：CCc1cc(C(=O)c2ccccc2Cl)c(-n2c(C)nnc2CNC(=O)Nc2ccccc2)s1

HCID19085331

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6a9949d8b3dd4c2cb03aef07b8166b6f
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

[CH3:56][CH2:57][N:58]([CH2:59][CH3:60])[CH2:61][CH3:62].[Cl:63][CH:64]([Cl:65])[CH3:66].[NH2:23][CH2:24][c:25]1[n:26][n:27][c:28]([CH3:46])[n:29]1-[c:30]1[s:31][c:32]([CH2:44][CH3:45])[cH:33][c:34]1[C:35]([c:36]1[c:37]([Cl:42])[cH:38][cH:39][cH:40][cH:41]1)=[O:43].[O:47]=[C:48]=[N:49][c:50]1[cH:51][cH:52][cH:53][cH:54][cH:55]1.[c:12]1([CH3:13])[cH:14][cH:15][c:16]([S:17]([OH:18])(=[O:19])=[O:20])[cH:21][cH:22]1.[c:1]1([CH3:2])[cH:3][cH:4][c:5]([S:6]([OH:7])(=[O:8])=[O:9])[cH:10][cH:11]1>>[NH:23]([CH2:24][c:25]1[n:26][n:27][c:28]([CH3:46])[n:29]1-[c:30]1[s:31][c:32]([CH2:44][CH3:45])[cH:33][c:34]1[C:35]([c:36]1[c:37]([Cl:42])[cH:38][cH:39][cH:40][cH:41]1)=[O:43])[C:48](=[O:47])[NH:49][c:50]1[cH:51][cH:52][cH:53][cH:54][cH:55]1