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STOCK2S-45609,ZINC00881951,BAS 02819764,AG-690/15430336,N-{3-[3-(3-Chl

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摘 要:STOCK2S-45609,ZINC00881951,BAS 02819764,AG-690/15430336,N-{3-[3-(3-Chloro-4-methoxy-benzoyl)-thioureido]-phenyl}-benzamide, N-[[3-(benzoylamino)phenyl]carbamothioyl]-3-chloro-4-methoxybenzamide,Canonical SMILES: COC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC=CC(=
[Synonyms]
STOCK2S-45609
ZINC00881951
BAS 02819764
AG-690/15430336
N-{3-[3-(3-Chloro-4-methoxy-benzoyl)-thioureido]-phenyl}-benzamide

[Structure]
STOCK2S-45609,ZINC00881951,BAS 02819764,AG-690/15430336,N-{3-[3-(3-Chl

[ Properties Computed from Structure]
Molecular Weight439.91462 [g/mol]
Molecular FormulaC22H18ClN3O3S
XLogP4.7
H-Bond Donor3
H-Bond Acceptor3
Rotatable Bond Count5
Tautomer Count10
Exact Mass439.07574
MonoIsotopic Mass439.07574
Topological Polar Surface Area79.5
Heavy Atom Count30
Formal Charge0
Complexity614
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-[[3-(benzoylamino)phenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
Canonical SMILES: COC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC=CC(=C2)NC(=O)C3=CC=CC=C3)Cl
InChI: InChI=1/C22H18ClN3O3S/c1-29-19-11-10-15(12-18(19)23)21(28)26-22(30)25-
17-9-5-8-16(13-17)24-20(27)14-6-3-2-4-7-14/h2-13H,1H3,(H,24,27)(H2,25,
26,28,30)/f/h24-26H

 
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