HRID92900

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID8058

n-Hexane

C6H14

HCID593258

2,4-Difluorophenyl isocyanate

C7H3F2NO

结构：CCCCNCCCCCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1

HCID19021759

未命名化合物

PRODUCTS

生成物

结构：CCCCN(CCCCCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F

HCID19021746

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-a6c8b5ae27a547b2b02e4b3ccadbf34d
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

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