HRID2320374

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID6342

Acetonitrile

C2H3N

HCID6422

未命名化合物

HCID7498

alpha-Bromotoluene

C7H7Br

HCID9864

Cyanamide

CH2N2

HCID13387

N-Methyl-2-pyrrolidone

C5H9NO

结构：S=C(NCc1ccc(OCc2ccccc2)cc1)c1ccc2ncccc2c1

HCID58875330

未命名化合物

PRODUCTS

生成物

结构：N#CN=C(NCc1ccc(OCc2ccccc2)cc1)c1ccc2ncccc2c1

HCID178512316

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-80a1acba208c41c6812d8073ce683971
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

[Br:36][CH2:37][c:38]1[cH:39][cH:40][cH:41][cH:42][cH:43]1.[C:48](#[N:49])[CH3:50].[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[O:8][c:9]1[cH:10][cH:11][c:12]([CH2:13][NH:14][C:15](=[S:16])[c:17]2[cH:18][c:19]3[cH:20][cH:21][cH:22][n:23][c:24]3[cH:25][cH:26]2)[cH:27][cH:28]1.[CH3:29][c:30]1[cH:31][cH:32][cH:33][cH:34][cH:35]1.[CH3:58][N:59]1[CH2:60][CH2:61][CH2:62][C:63]1=[O:64].[NH2:44][C:45]#[N:46].[OH2:47].[OH:51][C:52]([C:53]([F:54])([F:55])[F:56])=[O:57]>>[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[O:8][c:9]1[cH:10][cH:11][c:12]([CH2:13][NH:14][C:15]([c:17]2[cH:18][c:19]3[cH:20][cH:21][cH:22][n:23][c:24]3[cH:25][cH:26]2)=[N:46][C:45]#[N:44])[cH:27][cH:28]1