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

HRID 1116820
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인쇄 미리보기

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HRID 1116820 반응식
[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]
참가 물질출처 및 근거반응 노트

참가 물질

13

반응물 12

HCID 702Ethanol2회HCID 769Bicarbonate IonHCID 813Potassium CationHCID 923Sodium IonHCID 1140Toluene2회HCID 3283Diethyl EtherHCID 6342AcetonitrileHCID 7679Phenylacetyl chloride
HCID 8857Ethyl Acetate
HCID 9322Thiocyanate
HCID 12454157Phenylacetyl isothiocyanate
HCID 231535663-[4-(4-Amino-2-fluorophenoxy)pyridin-2-yl]-1-methyl-1-(1-methylpiperidin-4-yl)urea

생성물 1

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

출처 및 근거

ORD 기록
ord-f2bcd1c9ace1496d80bd18c1edea3430
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI
10.1039/C8SC04228D

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