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ZINC00882011,BAS 02820090,AG-690/15430523,1-(4-Diethylamino-phenyl)-3-

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摘 要:ZINC00882011,BAS 02820090,AG-690/15430523,1-(4-Diethylamino-phenyl)-3-(4-methoxy-3-nitro-benzoyl)-thiourea, N-[(4-diethylaminophenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide,Canonical SMILES: CCN(CC)C1=CC=C(C=C1)NC(=S)NC(=O)C2=CC(=C(C=C2)OC)[N+](=O)
[Synonyms]
ZINC00882011
BAS 02820090
AG-690/15430523
1-(4-Diethylamino-phenyl)-3-(4-methoxy-3-nitro-benzoyl)-thiourea

[Structure]
ZINC00882011,BAS 02820090,AG-690/15430523,1-(4-Diethylamino-phenyl)-3-

[ Properties Computed from Structure]
Molecular Weight402.46738 [g/mol]
Molecular FormulaC19H22N4O4S
XLogP4
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count6
Tautomer Count5
Exact Mass402.136176
MonoIsotopic Mass402.136176
Topological Polar Surface Area96.7
Heavy Atom Count28
Formal Charge0
Complexity545
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-diethylaminophenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
Canonical SMILES: CCN(CC)C1=CC=C(C=C1)NC(=S)NC(=O)C2=CC(=C(C=C2)OC)[N+](=O)[O-]
InChI: InChI=1/C19H22N4O4S/c1-4-22(5-2)15-9-7-14(8-10-15)20-19(28)21-18(24)13-
6-11-17(27-3)16(12-13)23(25)26/h6-12H,4-5H2,1-3H3,(H2,20,21,24,
28)/f/h20-21H

 
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