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STOCK2S-33879,ZINC00881798,BAS 02819333,AG-690/15430206,1-Naphthalen-1

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摘 要:STOCK2S-33879,ZINC00881798,BAS 02819333,AG-690/15430206,1-Naphthalen-1-yl-3-(3,4,5-trimethoxy-benzoyl)-thiourea, 3,4,5-trimethoxy-N-(naphthalen-1-ylcarbamothioyl)benzamide,Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C(=O)NC(=S)NC2=CC=CC3=CC=CC=C32,InChI:
[Synonyms]
STOCK2S-33879
ZINC00881798
BAS 02819333
AG-690/15430206
1-Naphthalen-1-yl-3-(3,4,5-trimethoxy-benzoyl)-thiourea

[Structure]
STOCK2S-33879,ZINC00881798,BAS 02819333,AG-690/15430206,1-Naphthalen-1

[ Properties Computed from Structure]
Molecular Weight396.4595 [g/mol]
Molecular FormulaC21H20N2O4S
XLogP3.8
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count5
Exact Mass396.114378
MonoIsotopic Mass396.114378
Topological Polar Surface Area68.8
Heavy Atom Count28
Formal Charge0
Complexity533
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: 3,4,5-trimethoxy-N-(naphthalen-1-ylcarbamothioyl)benzamide
Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C(=O)NC(=S)NC2=CC=CC3=CC=CC=C32
InChI: InChI=1/C21H20N2O4S/c1-25-17-11-14(12-18(26-2)19(17)27-3)20(24)23-21(28)
22-16-10-6-8-13-7-4-5-9-15(13)16/h4-12H,1-3H3,(H2,22,23,24,28)/f/h22-23H

 
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