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

HRID 1116820Notes

Reaction equation

HRID 1116820 reaction equation
[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]

Participants

13

Reactant 12

HCID 702Ethanol2×HCID 769Bicarbonate IonHCID 813Potassium CationHCID 923Sodium ionHCID 1140Toluene2×HCID 3283Diethyl EtherHCID 6342AcetonitrileHCID 7679Phenylacetyl chlorideHCID 8857Ethyl AcetateHCID 9322ThiocyanateHCID 12454157Phenylacetyl isothiocyanateHCID 231535663-[4-(4-Amino-2-fluorophenoxy)pyridin-2-yl]-1-methyl-1-(1-methylpiperidin-4-yl)urea

Product 1

HCID 576776833-{4-[2-Fluoro-4-(3-phenylacetylthioureido)phenoxy]pyridin-2-yl}-1-methyl-1-(1-methylpiperidin-4-yl)urea

Sources & evidence

ORD record
ord-f2bcd1c9ace1496d80bd18c1edea3430
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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