HRID1557599

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID11776

Triphenylphosphine

C18H15P

HCID24345

Iodic acid (HIO3)

HIO3

HCID75555

未命名化合物

HCID9961787

1-[2-(benzimidazol-2-ylthio)ethyl]piperazine

C13H18N4S

HCID69064831

未命名化合物

PRODUCTS

生成物

结构：CSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ccccc3[nH]2)CC1

HCID9892288

4-[2-(1H-Benzimidazol-2-ylthio)ethyl]-N-[6-methyl-2,4-bis(methylthio)-3-pyridinyl]-1-piperazineacetamide

C23H30N6OS3

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-8e3de7b6305648478986b9127f9e0eee
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

[CH3:15][S:16][c:17]1[n:18][c:19]([CH3:30])[cH:20][c:21]([S:28][CH3:29])[c:22]1[NH:23][C:24]([CH2:25][OH:26])=[O:27].[CH3:73][N:74]([CH3:75])[CH:76]=[O:77].[CH3:78][CH2:79][O:80][C:81](=[O:82])[CH3:83].[ClH:72].[I+2:31]([OH:32])([O-:33])[O-:34].[O:1]=[C:2]([O:3][CH:4]([CH3:5])[CH3:6])[N:7]=[N:8][C:9]([O:10][CH:11]([CH3:12])[CH3:13])=[O:14].[OH2:84].[c:53]1([P:54]([c:55]2[cH:56][cH:57][cH:58][cH:59][cH:60]2)[c:61]2[cH:62][cH:63][cH:64][cH:65][cH:66]2)[cH:67][cH:68][cH:69][cH:70][cH:71]1.[n:35]1[c:36]([S:44][CH2:45][CH2:46][N:47]2[CH2:48][CH2:49][NH:50][CH2:51][CH2:52]2)[nH:37][c:38]2[c:39]1[cH:40][cH:41][cH:42][cH:43]2>>[CH3:15][S:16][c:17]1[n:18][c:19]([CH3:30])[cH:20][c:21]([S:28][CH3:29])[c:22]1[NH:23][C:24]([CH2:25][N:50]1[CH2:49][CH2:48][N:47]([CH2:46][CH2:45][S:44][c:36]2[n:35][c:39]3[c:38]([nH:37]2)[cH:43][cH:42][cH:41][cH:40]3)[CH2:52][CH2:51]1)=[O:27]