HRID1210262

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID1140

Toluene

C7H8

HCID518879

2,4-Difluorophenyl isothiocyanate

C7H3F2NS

结构：O=C1C(Cc2ccccc2)NC2(CCNCC2)N1Cc1ccccc1

HCID68837942

未命名化合物

PRODUCTS

生成物

结构：O=C1C(Cc2ccccc2)NC2(CCN(C(=S)Nc3ccc(F)cc3F)CC2)N1Cc1ccccc1

HCID86610064

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-136d387badf949f7b9d944eb275f17e3
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

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