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ZINC00882121,BAS 02820514,AG-690/15430706,2-Methyl-N-{3-[3-(4-methyl-b

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摘 要:ZINC00882121,BAS 02820514,AG-690/15430706,2-Methyl-N-{3-[3-(4-methyl-benzoyl)-thioureido]-phenyl}-benzamide, 2-methyl-N-[3-[(4-methylbenzoyl)carbamothioylamino]phenyl]benzamide,Canonical SMILES: CC1=CC=C(C=C1)C(=O)NC(=S)NC2=CC=CC(=C2)NC(=O)C3=CC=CC=C
[Synonyms]
ZINC00882121
BAS 02820514
AG-690/15430706
2-Methyl-N-{3-[3-(4-methyl-benzoyl)-thioureido]-phenyl}-benzamide

[Structure]
ZINC00882121,BAS 02820514,AG-690/15430706,2-Methyl-N-{3-[3-(4-methyl-b

[ Properties Computed from Structure]
Molecular Weight403.49674 [g/mol]
Molecular FormulaC23H21N3O2S
XLogP5
H-Bond Donor3
H-Bond Acceptor2
Rotatable Bond Count4
Tautomer Count10
Exact Mass403.135448
MonoIsotopic Mass403.135448
Topological Polar Surface Area70.2
Heavy Atom Count29
Formal Charge0
Complexity589
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-[3-[(4-methylbenzoyl)carbamothioylamino]phenyl]benzamide
Canonical SMILES: CC1=CC=C(C=C1)C(=O)NC(=S)NC2=CC=CC(=C2)NC(=O)C3=CC=CC=C3C
InChI: InChI=1/C23H21N3O2S/c1-15-10-12-17(13-11-15)21(27)26-23(29)25-19-8-5-7-
18(14-19)24-22(28)20-9-4-3-6-16(20)2/h3-14H,1-2H3,(H,24,28)(H2,25,26,27,
29)/f/h24-26H

 
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