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ZINC00881753,BAS 02819292,AG-690/15430179,1-(4-Ethyl-phenyl)-3-(3,4,5-

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摘 要:ZINC00881753,BAS 02819292,AG-690/15430179,1-(4-Ethyl-phenyl)-3-(3,4,5-trimethoxy-benzoyl)-thiourea, N-[(4-ethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide,Canonical SMILES: CCC1=CC=C(C=C1)NC(=S)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC,InChI: InChI=1/C19H22N
[Synonyms]
ZINC00881753
BAS 02819292
AG-690/15430179
1-(4-Ethyl-phenyl)-3-(3,4,5-trimethoxy-benzoyl)-thiourea

[Structure]
ZINC00881753,BAS 02819292,AG-690/15430179,1-(4-Ethyl-phenyl)-3-(3,4,5-

[ Properties Computed from Structure]
Molecular Weight374.45398 [g/mol]
Molecular FormulaC19H22N2O4S
XLogP3.4
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count6
Tautomer Count5
Exact Mass374.130028
MonoIsotopic Mass374.130028
Topological Polar Surface Area68.8
Heavy Atom Count26
Formal Charge0
Complexity455
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: N-[(4-ethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
Canonical SMILES: CCC1=CC=C(C=C1)NC(=S)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC
InChI: InChI=1/C19H22N2O4S/c1-5-12-6-8-14(9-7-12)20-19(26)21-18(22)13-10-15(23-
2)17(25-4)16(11-13)24-3/h6-11H,5H2,1-4H3,(H2,20,21,22,26)/f/h20-21H

 
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