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Oprea1_011500,STK243769,ZINC00881669,BAS 02819105,1-Pyridin-3-ylmethyl

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摘 要:Oprea1_011500,STK243769,ZINC00881669,BAS 02819105,1-Pyridin-3-ylmethyl-3-(3,4,5-trimethoxy-benzoyl)-thiourea, 3,4,5-trimethoxy-N-(pyridin-3-ylmethylcarbamothioyl)benzamide,Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C(=O)NC(=S)NCC2=CN=CC=C2,InChI: InChI=1
[Synonyms]
Oprea1_011500
STK243769
ZINC00881669
BAS 02819105
1-Pyridin-3-ylmethyl-3-(3,4,5-trimethoxy-benzoyl)-thiourea

[Structure]
Oprea1_011500,STK243769,ZINC00881669,BAS 02819105,1-Pyridin-3-ylmethyl

[ Properties Computed from Structure]
Molecular Weight361.41546 [g/mol]
Molecular FormulaC17H19N3O4S
XLogP1
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count6
Tautomer Count5
Exact Mass361.109627
MonoIsotopic Mass361.109627
Topological Polar Surface Area81.7
Heavy Atom Count25
Formal Charge0
Complexity438
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-(pyridin-3-ylmethylcarbamothioyl)benzamide
Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C(=O)NC(=S)NCC2=CN=CC=C2
InChI: InChI=1/C17H19N3O4S/c1-22-13-7-12(8-14(23-2)15(13)24-3)16(21)20-17(25)
19-10-11-5-4-6-18-9-11/h4-9H,10H2,1-3H3,(H2,19,20,21,25)/f/h19-20H

 
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