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STK085027,ZINC00882010,BAS 02820088,AG-690/15430522,1-(4-Bromo-phenyl)

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摘 要:STK085027,ZINC00882010,BAS 02820088,AG-690/15430522,1-(4-Bromo-phenyl)-3-(4-methoxy-3-nitro-benzoyl)-thiourea, N-[(4-bromophenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide,Canonical SMILES: COC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC=C(C=C2)Br)[N+](=O)[O-],InCh
[Synonyms]
STK085027
ZINC00882010
BAS 02820088
AG-690/15430522
1-(4-Bromo-phenyl)-3-(4-methoxy-3-nitro-benzoyl)-thiourea

[Structure]
STK085027,ZINC00882010,BAS 02820088,AG-690/15430522,1-(4-Bromo-phenyl)

[ Properties Computed from Structure]
Molecular Weight410.24248 [g/mol]
Molecular FormulaC15H12BrN3O4S
XLogP3.8
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count3
Tautomer Count5
Exact Mass408.973189
MonoIsotopic Mass408.973189
Topological Polar Surface Area93.5
Heavy Atom Count24
Formal Charge0
Complexity480
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-bromophenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
Canonical SMILES: COC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC=C(C=C2)Br)[N+](=O)[O-]
InChI: InChI=1/C15H12BrN3O4S/c1-23-13-7-2-9(8-12(13)19(21)22)14(20)18-15(24)17-
11-5-3-10(16)4-6-11/h2-8H,1H3,(H2,17,18,20,24)/f/h17-18H

 
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