HRID1116820

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

2 次

HCID769

Bicarbonate Ion

CHO3-

HCID813

Potassium cation

K+

HCID923

Sodium ion

Na+

HCID1140

Toluene

C7H8

2 次

HCID3283

Diethyl Ether

C4H10O

HCID6342

Acetonitrile

C2H3N

HCID7679

Benzeneacetyl chloride

C8H7ClO

HCID8857

Ethyl acetate

C4H8O2

HCID9322

Thiocyanate

CNS-

HCID12454157

Phenylacetyl isothiocyanate

C9H7NOS

结构：CN1CCC(N(C)C(=O)Nc2cc(Oc3ccc(N)cc3F)ccn2)CC1

HCID23153566

未命名化合物

PRODUCTS

生成物

结构：CN1CCC(N(C)C(=O)Nc2cc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)ccn2)CC1

HCID57677683

3-{4-[2-Fluoro-4-(3-phenylacetylthioureido)phenoxy]pyridin-2-yl}-1-methyl-1-(1-methylpiperidin-4-yl)urea

C28H31FN6O3S

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f2bcd1c9ace1496d80bd18c1edea3430
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[CH2:65]([OH:66])[CH3:67].[CH3:59][C:60]#[N:61].[CH3:62][CH2:63][OH:64].[CH3:75][CH2:76][O:77][CH2:78][CH3:79].[CH3:80][c:81]1[cH:82][cH:83][cH:84][cH:85][cH:86]1.[CH3:87][CH2:88][O:89][C:90](=[O:91])[CH3:92].[K+:11].[NH2:20][c:21]1[cH:22][c:23]([F:46])[c:24]([O:25][c:26]2[cH:27][c:28]([NH:32][C:33]([N:34]([CH:35]3[CH2:36][CH2:37][N:38]([CH3:41])[CH2:39][CH2:40]3)[CH3:42])=[O:43])[n:29][cH:30][cH:31]2)[cH:44][cH:45]1.[Na+:15].[OH:16][C:17](=[O:18])[O-:19].[S-:12][C:13]#[N:14].[c:1]1([CH2:2][C:3]([Cl:4])=[O:5])[cH:6][cH:7][cH:8][cH:9][cH:10]1.[c:47]1([CH2:53][C:54](=[O:55])[N:56]=[C:57]=[S:58])[cH:48][cH:49][cH:50][cH:51][cH:52]1.[c:68]1([CH3:69])[cH:70][cH:71][cH:72][cH:73][cH:74]1>>[NH:20]([c:21]1[cH:22][c:23]([F:46])[c:24]([O:25][c:26]2[cH:27][c:28]([NH:32][C:33]([N:34]([CH:35]3[CH2:36][CH2:37][N:38]([CH3:41])[CH2:39][CH2:40]3)[CH3:42])=[O:43])[n:29][cH:30][cH:31]2)[cH:44][cH:45]1)[C:57]([NH:56][C:54]([CH2:53][c:47]1[cH:48][cH:49][cH:50][cH:51][cH:52]1)=[O:55])=[S:58]