Ethanol → 1-[1-(2-Dimethylaminoethyl)piperidin-4-yl]-1-methyl-3-{4-[4-(3-phenylacetylthioureido)phenoxy]pyridin-2-yl}urea

HRID 1573999Notes

Reaction equation

HRID 1573999 reaction equation
[C:31]12([CH2:32][S:33]([OH:34])(=[O:35])=[O:36])[C:37]([CH3:38])([CH3:39])[CH:40]([CH2:41][CH2:42]1)[CH2:43][C:44]2=[O:45].[CH3:63][CH2:64][OH:65].[CH3:66][c:67]1[cH:68][cH:69][cH:70][cH:71][cH:72]1.[CH3:73][CH2:74][CH2:75][CH2:76][CH2:77][CH3:78].[CH3:79][CH2:80][O:81][CH2:82][CH3:83].[CH3:84][CH2:85][O:86][C:87](=[O:88])[CH3:89].[NH2:1][c:2]1[cH:3][cH:4][c:5]([O:6][c:7]2[cH:8][c:9]([NH:13][C:14]([N:15]([CH3:16])[CH:17]3[CH2:18][CH2:19][N:20]([CH2:23][CH2:24][N:25]([CH3:26])[CH3:27])[CH2:21][CH2:22]3)=[O:28])[n:10][cH:11][cH:12]2)[cH:29][cH:30]1.[Na+:58].[OH:59][C:60](=[O:61])[O-:62].[c:46]1([CH2:52][C:53](=[O:54])[N:55]=[C:56]=[S:57])[cH:47][cH:48][cH:49][cH:50][cH:51]1>>[NH:1]([c:2]1[cH:3][cH:4][c:5]([O:6][c:7]2[cH:8][c:9]([NH:13][C:14]([N:15]([CH3:16])[CH:17]3[CH2:18][CH2:19][N:20]([CH2:23][CH2:24][N:25]([CH3:26])[CH3:27])[CH2:21][CH2:22]3)=[O:28])[n:10][cH:11][cH:12]2)[cH:29][cH:30]1)[C:56]([NH:55][C:53]([CH2:52][c:46]1[cH:47][cH:48][cH:49][cH:50][cH:51]1)=[O:54])=[S:57]

Participants

11

Reactant 10

HCID 702EthanolHCID 769Bicarbonate IonHCID 923Sodium ionHCID 1140TolueneHCID 3283Diethyl EtherHCID 8058HexaneHCID 8857Ethyl AcetateHCID 18462Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1S)-HCID 12454157Phenylacetyl isothiocyanateHCID 231531743-[4-(4-Aminophenoxy)pyridin-2-yl]-1-[1-(2-dimethylaminoethyl)piperidin-4-yl]-1-methylurea

Product 1

HCID 576773821-[1-(2-Dimethylaminoethyl)piperidin-4-yl]-1-methyl-3-{4-[4-(3-phenylacetylthioureido)phenoxy]pyridin-2-yl}urea

Sources & evidence

ORD record
ord-35d669c341a646fd894aa1da1f6a621b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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