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STOCK2S-45048,ZINC00881889,BAS 02819553,AG-690/15430271,1-(3-Bromo-4-m

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摘 要:STOCK2S-45048,ZINC00881889,BAS 02819553,AG-690/15430271,1-(3-Bromo-4-methoxy-benzoyl)-3-(4-ethoxy-phenyl)-thiourea, 3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-methoxybenzamide,Canonical SMILES: CCOC1=CC=C(C=C1)NC(=S)NC(=O)C2=CC(=C(C=C2)OC)Br,InChI:
[Synonyms]
STOCK2S-45048
ZINC00881889
BAS 02819553
AG-690/15430271
1-(3-Bromo-4-methoxy-benzoyl)-3-(4-ethoxy-phenyl)-thiourea

[Structure]
STOCK2S-45048,ZINC00881889,BAS 02819553,AG-690/15430271,1-(3-Bromo-4-m

[ Properties Computed from Structure]
Molecular Weight409.29748 [g/mol]
Molecular FormulaC17H17BrN2O3S
XLogP4.2
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count5
Tautomer Count5
Exact Mass408.014326
MonoIsotopic Mass408.014326
Topological Polar Surface Area59.6
Heavy Atom Count24
Formal Charge0
Complexity430
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: 3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-methoxybenzamide
Canonical SMILES: CCOC1=CC=C(C=C1)NC(=S)NC(=O)C2=CC(=C(C=C2)OC)Br
InChI: InChI=1/C17H17BrN2O3S/c1-3-23-13-7-5-12(6-8-13)19-17(24)20-16(21)11-4-9-
15(22-2)14(18)10-11/h4-10H,3H2,1-2H3,(H2,19,20,21,24)/f/h19-20H

 
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