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ZINC00621426,IVK/1639565, 1-(3-acetylphenyl)-3-(pyridine-4-carbonylami

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摘 要:ZINC00621426,IVK/1639565, 1-(3-acetylphenyl)-3-(pyridine-4-carbonylamino)thiourea,Canonical SMILES: CC(=O)C1=CC(=CC=C1)NC(=S)NNC(=O)C2=CC=NC=C2,InChI: InChI=1/C15H14N4O2S/c1-10(20)12-3-2-4-13(9-12)17-15(22)19-18-14(21)11-5-,7-16-8-6-11/h2-9H,1H3,(H,1
[Synonyms]
ZINC00621426
IVK/1639565

[Structure]
ZINC00621426,IVK/1639565, 1-(3-acetylphenyl)-3-(pyridine-4-carbonylami

[ Properties Computed from Structure]
Molecular Weight314.36226 [g/mol]
Molecular FormulaC15H14N4O2S
XLogP1.4
H-Bond Donor3
H-Bond Acceptor3
Rotatable Bond Count3
Tautomer Count16
Exact Mass314.083746
MonoIsotopic Mass314.083746
Topological Polar Surface Area83.1
Heavy Atom Count22
Formal Charge0
Complexity424
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: 1-(3-acetylphenyl)-3-(pyridine-4-carbonylamino)thiourea
Canonical SMILES: CC(=O)C1=CC(=CC=C1)NC(=S)NNC(=O)C2=CC=NC=C2
InChI: InChI=1/C15H14N4O2S/c1-10(20)12-3-2-4-13(9-12)17-15(22)19-18-14(21)11-5-
7-16-8-6-11/h2-9H,1H3,(H,18,21)(H2,17,19,22)/f/h17-19H

 
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