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Oprea1_609909,STK089805,ZINC00881665,BAS 02819103,1-(3-Methyl-pyridin-

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摘 要:Oprea1_609909,STK089805,ZINC00881665,BAS 02819103,1-(3-Methyl-pyridin-2-yl)-3-(3,4,5-trimethoxy-benzoyl)-thiourea, 3,4,5-trimethoxy-N-[(3-methylpyridin-2-yl)carbamothioyl]benzamide,Canonical SMILES: CC1=C(N=CC=C1)NC(=S)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC,I
[Synonyms]
Oprea1_609909
STK089805
ZINC00881665
BAS 02819103
1-(3-Methyl-pyridin-2-yl)-3-(3,4,5-trimethoxy-benzoyl)-thiourea

[Structure]
Oprea1_609909,STK089805,ZINC00881665,BAS 02819103,1-(3-Methyl-pyridin-

[ Properties Computed from Structure]
Molecular Weight361.41546 [g/mol]
Molecular FormulaC17H19N3O4S
XLogP2.2
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count5
Tautomer Count8
Exact Mass361.109627
MonoIsotopic Mass361.109627
Topological Polar Surface Area81.7
Heavy Atom Count25
Formal Charge0
Complexity451
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-[(3-methylpyridin-2-yl)carbamothioyl]benzamide
Canonical SMILES: CC1=C(N=CC=C1)NC(=S)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC
InChI: InChI=1/C17H19N3O4S/c1-10-6-5-7-18-15(10)19-17(25)20-16(21)11-8-12(22-2)
14(24-4)13(9-11)23-3/h5-9H,1-4H3,(H2,18,19,20,21,25)/f/h19-20H

 
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