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ASN 03367919 1-(2-dimethylaminoethyl)-1-[(5,,8-dimethyl-2-oxo-1H-quino

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摘 要:ASN 03367919 1-(2-dimethylaminoethyl)-1-[(5,,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea,Canonical SMILES: CC1=C2C=C(C(=O)NC2=C(C=C1)C)CN(CCN(C)C)C(=S)NC3=CC=C(C=C3)F,InChI: InChI=1/C23H27FN4OS/c1-15-5-6-16(2)21-20(15)13-17(2
[Synonyms]
ASN 03367919
[Structure]
ASN 03367919 1-(2-dimethylaminoethyl)-1-[(5,,8-dimethyl-2-oxo-1H-quino

[ Properties Computed from Structure]
Molecular Weight426.550083 [g/mol]
Molecular FormulaC23H27FN4OS
XLogP2.8
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count6
Tautomer Count4
Exact Mass426.18896
MonoIsotopic Mass426.18896
Topological Polar Surface Area47.6
Heavy Atom Count30
Formal Charge0
Complexity647
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-[(5,
8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea
Canonical SMILES: CC1=C2C=C(C(=O)NC2=C(C=C1)C)CN(CCN(C)C)C(=S)NC3=CC=C(C=C3)F
InChI: InChI=1/C23H27FN4OS/c1-15-5-6-16(2)21-20(15)13-17(22(29)26-21)14-28(12-
11-27(3)4)23(30)25-19-9-7-18(24)8-10-19/h5-10,13H,11-12,14H2,1-4H3,(H,
25,30)(H,26,29)/f/h25-26H

 
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