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ASN 03367962 1-(2-dimethylaminoethyl)-1-[(6,,7-dimethyl-2-oxo-1H-quino

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摘 要:ASN 03367962 1-(2-dimethylaminoethyl)-1-[(6,,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea,Canonical SMILES: CC1=C(C=C2C(=C1)C=C(C(=O)N2)CN(CCN(C)C)C(=S)NC3=CC=CC=C3)C,InChI: InChI=1/C23H28N4OS/c1-16-12-18-14-19(22(28)25-21(18)13-17(16)2
[Synonyms]
ASN 03367962
[Structure]
ASN 03367962 1-(2-dimethylaminoethyl)-1-[(6,,7-dimethyl-2-oxo-1H-quino

[ Properties Computed from Structure]
Molecular Weight408.55962 [g/mol]
Molecular FormulaC23H28N4OS
XLogP2.9
H-Bond Donor2
H-Bond Acceptor2
Rotatable Bond Count6
Tautomer Count4
Exact Mass408.198382
MonoIsotopic Mass408.198382
Topological Polar Surface Area47.6
Heavy Atom Count29
Formal Charge0
Complexity614
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-[(6,
7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea
Canonical SMILES: CC1=C(C=C2C(=C1)C=C(C(=O)N2)CN(CCN(C)C)C(=S)NC3=CC=CC=C3)C
InChI: InChI=1/C23H28N4OS/c1-16-12-18-14-19(22(28)25-21(18)13-17(16)2)15-27(11-
10-26(3)4)23(29)24-20-8-6-5-7-9-20/h5-9,12-14H,10-11,15H2,1-4H3,(H,24,
29)(H,25,28)/f/h24-25H

 
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