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STK056262,ZINC00881888,BAS 02819548,AG-690/15430270,1-(3-Bromo-4-metho

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摘 要:STK056262,ZINC00881888,BAS 02819548,AG-690/15430270,1-(3-Bromo-4-methoxy-benzoyl)-3-(2,6-dimethyl-phenyl)-thiourea, 3-bromo-N-[(2,6-dimethylphenyl)carbamothioyl]-4-methoxybenzamide,Canonical SMILES: CC1=C(C(=CC=C1)C)NC(=S)NC(=O)C2=CC(=C(C=C2)OC)Br,In
[Synonyms]
STK056262
ZINC00881888
BAS 02819548
AG-690/15430270
1-(3-Bromo-4-methoxy-benzoyl)-3-(2,6-dimethyl-phenyl)-thiourea

[Structure]
STK056262,ZINC00881888,BAS 02819548,AG-690/15430270,1-(3-Bromo-4-metho

[ Properties Computed from Structure]
Molecular Weight393.29808 [g/mol]
Molecular FormulaC17H17BrN2O2S
XLogP4.3
H-Bond Donor2
H-Bond Acceptor2
Rotatable Bond Count3
Tautomer Count5
Exact Mass392.019411
MonoIsotopic Mass392.019411
Topological Polar Surface Area50.4
Heavy Atom Count23
Formal Charge0
Complexity425
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-[(2,6-dimethylphenyl)carbamothioyl]-4-methoxybenzamide
Canonical SMILES: CC1=C(C(=CC=C1)C)NC(=S)NC(=O)C2=CC(=C(C=C2)OC)Br
InChI: InChI=1/C17H17BrN2O2S/c1-10-5-4-6-11(2)15(10)19-17(23)20-16(21)12-7-8-14
(22-3)13(18)9-12/h4-9H,1-3H3,(H2,19,20,21,23)/f/h19-20H

 
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