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ZINC00933901,ASN 03069695, 1-(furan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-

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摘 要:ZINC00933901,ASN 03069695, 1-(furan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-,methylphenyl)thiourea,Canonical SMILES: CC1=CC=C(C=C1)NC(=S)N(CC2=CC=CO2)CC3=CC4=C(C=CC(=C4)C)NC3=O,InChI: InChI=1/C24H23N3O2S/c1-16-5-8-20(9-6-16)25-24
[Synonyms]
ZINC00933901
ASN 03069695

[Structure]
ZINC00933901,ASN 03069695, 1-(furan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-

[ Properties Computed from Structure]
Molecular Weight417.52332 [g/mol]
Molecular FormulaC24H23N3O2S
XLogP3.4
H-Bond Donor2
H-Bond Acceptor2
Rotatable Bond Count5
Tautomer Count4
Exact Mass417.151098
MonoIsotopic Mass417.151098
Topological Polar Surface Area57.5
Heavy Atom Count30
Formal Charge0
Complexity659
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-(furan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-
methylphenyl)thiourea
Canonical SMILES: CC1=CC=C(C=C1)NC(=S)N(CC2=CC=CO2)CC3=CC4=C(C=CC(=C4)C)NC3=O
InChI: InChI=1/C24H23N3O2S/c1-16-5-8-20(9-6-16)25-24(30)27(15-21-4-3-11-29-21)
14-19-13-18-12-17(2)7-10-22(18)26-23(19)28/h3-13H,14-15H2,1-2H3,(H,25,
30)(H,26,28)/f/h25-26H

 
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