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ZINC00881993,BAS 02820063,AG-690/15430510,1-(3,4-Dimethoxy-phenyl)-3-(

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摘 要:ZINC00881993,BAS 02820063,AG-690/15430510,1-(3,4-Dimethoxy-phenyl)-3-(4-methoxy-3-nitro-benzoyl)-thiourea, N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide,Canonical SMILES: COC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC(=C(C=C2)OC)OC)[N+](=O)[O-
[Synonyms]
ZINC00881993
BAS 02820063
AG-690/15430510
1-(3,4-Dimethoxy-phenyl)-3-(4-methoxy-3-nitro-benzoyl)-thiourea

[Structure]
ZINC00881993,BAS 02820063,AG-690/15430510,1-(3,4-Dimethoxy-phenyl)-3-(

[ Properties Computed from Structure]
Molecular Weight391.39838 [g/mol]
Molecular FormulaC17H17N3O6S
XLogP2.6
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count5
Tautomer Count5
Exact Mass391.083806
MonoIsotopic Mass391.083806
Topological Polar Surface Area112
Heavy Atom Count27
Formal Charge0
Complexity543
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-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
Canonical SMILES: COC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC(=C(C=C2)OC)OC)[N+](=O)[O-]
InChI: InChI=1/C17H17N3O6S/c1-24-13-6-4-10(8-12(13)20(22)23)16(21)19-17(27)18-
11-5-7-14(25-2)15(9-11)26-3/h4-9H,1-3H3,(H2,18,19,21,27)/f/h18-19H

 
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