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BAS 02819360,AG-690/15430221,1-(3-Bromo-4-methoxy-benzoyl)-3-pyridin-3

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摘 要:BAS 02819360,AG-690/15430221,1-(3-Bromo-4-methoxy-benzoyl)-3-pyridin-3-yl-thiourea, 3-bromo-4-methoxy-N-(pyridin-3-ylcarbamothioyl)benzamide,Canonical SMILES: COC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CN=CC=C2)Br,InChI: InChI=1/C14H12BrN3O2S/c1-20-12-5-4-9(7-11
[Synonyms]
BAS 02819360
AG-690/15430221
1-(3-Bromo-4-methoxy-benzoyl)-3-pyridin-3-yl-thiourea

[Structure]
BAS 02819360,AG-690/15430221,1-(3-Bromo-4-methoxy-benzoyl)-3-pyridin-3

[ Properties Computed from Structure]
Molecular Weight366.23298 [g/mol]
Molecular FormulaC14H12BrN3O2S
XLogP2.6
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count3
Tautomer Count5
Exact Mass364.98336
MonoIsotopic Mass364.98336
Topological Polar Surface Area63.3
Heavy Atom Count21
Formal Charge0
Complexity383
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-(pyridin-3-ylcarbamothioyl)benzamide
Canonical SMILES: COC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CN=CC=C2)Br
InChI: InChI=1/C14H12BrN3O2S/c1-20-12-5-4-9(7-11(12)15)13(19)18-14(21)17-10-3-
2-6-16-8-10/h2-8H,1H3,(H2,17,18,19,21)/f/h17-18H

 
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