HRID2141581

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6598

Dimethylcarbamoyl chloride

C3H6ClNO

HCID6916

Diethylcarbamoyl chloride

C5H10ClNO

HCID68048

Carbonochloridimidic acid

CH2ClNO

HCID12321963

Ethylcarbamyl chloride

C3H6ClNO

结构：NC(=O)SC(C(=O)O)c1ccc(-c2ccccc2Cl)cc1

HCID21556048

未命名化合物

结构：CN(C)C(=O)SC(C(=O)O)c1ccc(-c2ccccc2Cl)cc1

HCID21556323

未命名化合物

结构：CCNC(=O)SC(C(=O)O)c1ccc(-c2ccccc2Cl)cc1

HCID54353825

未命名化合物

PRODUCTS

生成物

结构：CCN(CC)C(=O)SC(C(=O)O)c1ccc(-c2ccccc2Cl)cc1

HCID21556371

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-695999f6259840ac82601001702c660a
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

[C:25](=[O:26])([NH2:27])[S:28][CH:29]([C:30](=[O:31])[OH:32])[c:33]1[cH:34][cH:35][c:36](-[c:39]2[c:40]([Cl:45])[cH:41][cH:42][cH:43][cH:44]2)[cH:37][cH:38]1.[C:9]([Cl:10])(=[O:11])[NH2:12].[CH2:13]([NH:14][C:15]([Cl:16])=[O:17])[CH3:18].[CH2:1]([CH3:2])[N:3]([C:4](=[O:5])[Cl:6])[CH2:7][CH3:8].[CH2:46]([NH:47][C:48]([S:49][CH:50]([c:51]1[cH:52][cH:53][c:54](-[c:55]2[cH:56][cH:57][cH:58][cH:59][c:60]2[Cl:61])[cH:62][cH:63]1)[C:64]([OH:65])=[O:66])=[O:67])[CH3:68].[CH3:19][N:20]([CH3:21])[C:22]([Cl:23])=[O:24].[CH3:69][N:70]([CH3:71])[C:72]([S:73][CH:74]([c:75]1[cH:76][cH:77][c:78](-[c:79]2[cH:80][cH:81][cH:82][cH:83][c:84]2[Cl:85])[cH:86][cH:87]1)[C:88]([OH:89])=[O:90])=[O:91]>>[CH2:1]([CH3:2])[N:3]([C:4](=[O:5])[S:28][CH:29]([C:30](=[O:31])[OH:32])[c:33]1[cH:34][cH:35][c:36](-[c:39]2[c:40]([Cl:45])[cH:41][cH:42][cH:43][cH:44]2)[cH:37][cH:38]1)[CH2:7][CH3:8]