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ASN 03367982 3-cyclohexyl-1-(2-dimethylaminoethyl)-1-[(6,,7-dimethyl-2

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摘 要:ASN 03367982 3-cyclohexyl-1-(2-dimethylaminoethyl)-1-[(6,,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea,Canonical SMILES: CC1=C(C=C2C(=C1)C=C(C(=O)N2)CN(CCN(C)C)C(=S)NC3CCCCC3)C,InChI: InChI=1/C23H34N4OS/c1-16-12-18-14-19(22(28)25-21(18)13-17(16)
[Synonyms]
ASN 03367982
[Structure]
ASN 03367982 3-cyclohexyl-1-(2-dimethylaminoethyl)-1-[(6,,7-dimethyl-2

[ Properties Computed from Structure]
Molecular Weight414.60726 [g/mol]
Molecular FormulaC23H34N4OS
XLogP3.1
H-Bond Donor2
H-Bond Acceptor2
Rotatable Bond Count6
Tautomer Count4
Exact Mass414.245332
MonoIsotopic Mass414.245332
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: 3-cyclohexyl-1-(2-dimethylaminoethyl)-1-[(6,
7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
Canonical SMILES: CC1=C(C=C2C(=C1)C=C(C(=O)N2)CN(CCN(C)C)C(=S)NC3CCCCC3)C
InChI: InChI=1/C23H34N4OS/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/h12-14,20H,5-11,15H2,1-4H3,(H,24,
29)(H,25,28)/f/h24-25H

 
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