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ZINC00881878,BAS 02819542,AG-690/15430264,1-(3-Bromo-4-methoxy-benzoyl

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摘 要:ZINC00881878,BAS 02819542,AG-690/15430264,1-(3-Bromo-4-methoxy-benzoyl)-3-m-tolyl-thiourea, 3-bromo-4-methoxy-N-[(3-methylphenyl)carbamothioyl]benzamide,Canonical SMILES: CC1=CC(=CC=C1)NC(=S)NC(=O)C2=CC(=C(C=C2)OC)Br,InChI: InChI=1/C16H15BrN2O2S/c1-1
[Synonyms]
ZINC00881878
BAS 02819542
AG-690/15430264
1-(3-Bromo-4-methoxy-benzoyl)-3-m-tolyl-thiourea

[Structure]
ZINC00881878,BAS 02819542,AG-690/15430264,1-(3-Bromo-4-methoxy-benzoyl

[ Properties Computed from Structure]
Molecular Weight379.2715 [g/mol]
Molecular FormulaC16H15BrN2O2S
XLogP4.3
H-Bond Donor2
H-Bond Acceptor2
Rotatable Bond Count3
Tautomer Count5
Exact Mass378.003761
MonoIsotopic Mass378.003761
Topological Polar Surface Area50.4
Heavy Atom Count22
Formal Charge0
Complexity408
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-4-methoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
Canonical SMILES: CC1=CC(=CC=C1)NC(=S)NC(=O)C2=CC(=C(C=C2)OC)Br
InChI: InChI=1/C16H15BrN2O2S/c1-10-4-3-5-12(8-10)18-16(22)19-15(20)11-6-7-14
(21-2)13(17)9-11/h3-9H,1-2H3,(H2,18,19,20,22)/f/h18-19H

 
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