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ZINC00881897,BAS 02819562,AG-690/40637560,1-(3-Bromo-4-methoxy-benzoyl

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摘 要:ZINC00881897,BAS 02819562,AG-690/40637560,1-(3-Bromo-4-methoxy-benzoyl)-3-(3-chloro-phenyl)-thiourea, 3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-methoxybenzamide,Canonical SMILES: COC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC(=CC=C2)Cl)Br,InChI: InChI=1/C15H12B
[Synonyms]
ZINC00881897
BAS 02819562
AG-690/40637560
1-(3-Bromo-4-methoxy-benzoyl)-3-(3-chloro-phenyl)-thiourea

[Structure]
ZINC00881897,BAS 02819562,AG-690/40637560,1-(3-Bromo-4-methoxy-benzoyl

[ Properties Computed from Structure]
Molecular Weight399.68998 [g/mol]
Molecular FormulaC15H12BrClN2O2S
XLogP4.5
H-Bond Donor2
H-Bond Acceptor2
Rotatable Bond Count3
Tautomer Count5
Exact Mass397.949139
MonoIsotopic Mass397.949139
Topological Polar Surface Area50.4
Heavy Atom Count22
Formal Charge0
Complexity413
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-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-methoxybenzamide
Canonical SMILES: COC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC(=CC=C2)Cl)Br
InChI: InChI=1/C15H12BrClN2O2S/c1-21-13-6-5-9(7-12(13)16)14(20)19-15(22)18-11-
4-2-3-10(17)8-11/h2-8H,1H3,(H2,18,19,20,22)/f/h18-19H

 
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