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ZINC00881456,BAS 02818495,AG-690/15429826,N-{3-[3-(3,4-Dimethyl-benzoy

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摘 要:ZINC00881456,BAS 02818495,AG-690/15429826,N-{3-[3-(3,4-Dimethyl-benzoyl)-thioureido]-phenyl}-propionamide, 3,4-dimethyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide,Canonical SMILES: CCC(=O)NC1=CC(=CC=C1)NC(=S)NC(=O)C2=CC(=C(C=C2)C)C,InChI: I
[Synonyms]
ZINC00881456
BAS 02818495
AG-690/15429826
N-{3-[3-(3,4-Dimethyl-benzoyl)-thioureido]-phenyl}-propionamide

[Structure]
ZINC00881456,BAS 02818495,AG-690/15429826,N-{3-[3-(3,4-Dimethyl-benzoy

[ Properties Computed from Structure]
Molecular Weight355.45394 [g/mol]
Molecular FormulaC19H21N3O2S
XLogP3.6
H-Bond Donor3
H-Bond Acceptor2
Rotatable Bond Count4
Tautomer Count10
Exact Mass355.135448
MonoIsotopic Mass355.135448
Topological Polar Surface Area70.2
Heavy Atom Count25
Formal Charge0
Complexity497
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: 3,4-dimethyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
Canonical SMILES: CCC(=O)NC1=CC(=CC=C1)NC(=S)NC(=O)C2=CC(=C(C=C2)C)C
InChI: InChI=1/C19H21N3O2S/c1-4-17(23)20-15-6-5-7-16(11-15)21-19(25)22-18(24)
14-9-8-12(2)13(3)10-14/h5-11H,4H2,1-3H3,(H,20,23)(H2,21,22,24,
25)/f/h20-22H

 
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