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Oprea1_297686,MLS000552993,ZINC00882157,BAS 02820674,SMR000177736,1-(2

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摘 要:Oprea1_297686,MLS000552993,ZINC00882157,BAS 02820674,SMR000177736,1-(2-Methyl-benzoyl)-3-(4-pyridin-4-ylmethyl-phenyl)-thiourea, 2-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide,Canonical SMILES: CC1=CC=CC=C1C(=O)NC(=S)NC2=CC=C(C=C2)
[Synonyms]
Oprea1_297686
MLS000552993
ZINC00882157
BAS 02820674
SMR000177736
1-(2-Methyl-benzoyl)-3-(4-pyridin-4-ylmethyl-phenyl)-thiourea

[Structure]
Oprea1_297686,MLS000552993,ZINC00882157,BAS 02820674,SMR000177736,1-(2

[ Properties Computed from Structure]
Molecular Weight361.46006 [g/mol]
Molecular FormulaC21H19N3OS
XLogP4.3
H-Bond Donor2
H-Bond Acceptor2
Rotatable Bond Count4
Tautomer Count5
Exact Mass361.124883
MonoIsotopic Mass361.124883
Topological Polar Surface Area54
Heavy Atom Count26
Formal Charge0
Complexity470
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: 2-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
Canonical SMILES: CC1=CC=CC=C1C(=O)NC(=S)NC2=CC=C(C=C2)CC3=CC=NC=C3
InChI: InChI=1/C21H19N3OS/c1-15-4-2-3-5-19(15)20(25)24-21(26)23-18-8-6-16(7-9-
18)14-17-10-12-22-13-11-17/h2-13H,14H2,1H3,(H2,23,24,25,26)/f/h23-24H

 
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