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ASN 03367871 1-(2-dimethylaminoethyl)-1-[(7,,8-dimethyl-2-oxo-1H-quino

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摘 要:ASN 03367871 1-(2-dimethylaminoethyl)-1-[(7,,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea,Canonical SMILES: CC1=CC=C(C=C1)NC(=S)N(CCN(C)C)CC2=CC3=C(C(=C(C=C3)C)C)NC2=O,InChI: InChI=1/C24H30N4OS/c1-16-6-10-21(11-7-16)25-24(30)2
[Synonyms]
ASN 03367871
[Structure]
ASN 03367871 1-(2-dimethylaminoethyl)-1-[(7,,8-dimethyl-2-oxo-1H-quino

[ Properties Computed from Structure]
Molecular Weight422.5862 [g/mol]
Molecular FormulaC24H30N4OS
XLogP3.1
H-Bond Donor2
H-Bond Acceptor2
Rotatable Bond Count6
Tautomer Count4
Exact Mass422.214032
MonoIsotopic Mass422.214032
Topological Polar Surface Area47.6
Heavy Atom Count30
Formal Charge0
Complexity641
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-(2-dimethylaminoethyl)-1-[(7,
8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea
Canonical SMILES: CC1=CC=C(C=C1)NC(=S)N(CCN(C)C)CC2=CC3=C(C(=C(C=C3)C)C)NC2=O
InChI: InChI=1/C24H30N4OS/c1-16-6-10-21(11-7-16)25-24(30)28(13-12-27(4)5)15-20-
14-19-9-8-17(2)18(3)22(19)26-23(20)29/h6-11,14H,12-13,15H2,1-5H3,(H,25,
30)(H,26,29)/f/h25-26H

 
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