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MLS000547655,ASN 03367847,SMR000171115,1-(2-Dimethylamino-ethyl)-1-(8-

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摘 要:MLS000547655,ASN 03367847,SMR000171115,1-(2-Dimethylamino-ethyl)-1-(8-methyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-3-phenyl-thiourea, 1-(2-dimethylaminoethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-,phenylthiourea,Canonical SMILES: CC1=CC=CC2
[Synonyms]
MLS000547655
ASN 03367847
SMR000171115
1-(2-Dimethylamino-ethyl)-1-(8-methyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-3-phenyl-thiourea

[Structure]
MLS000547655,ASN 03367847,SMR000171115,1-(2-Dimethylamino-ethyl)-1-(8-

[ Properties Computed from Structure]
Molecular Weight394.53304 [g/mol]
Molecular FormulaC22H26N4OS
XLogP2.2
H-Bond Donor2
H-Bond Acceptor2
Rotatable Bond Count6
Tautomer Count4
Exact Mass394.182732
MonoIsotopic Mass394.182732
Topological Polar Surface Area47.6
Heavy Atom Count28
Formal Charge0
Complexity585
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-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-
phenylthiourea
Canonical SMILES: CC1=CC=CC2=C1NC(=O)C(=C2)CN(CCN(C)C)C(=S)NC3=CC=CC=C3
InChI: InChI=1/C22H26N4OS/c1-16-8-7-9-17-14-18(21(27)24-20(16)17)15-26(13-12-25
(2)3)22(28)23-19-10-5-4-6-11-19/h4-11,14H,12-13,15H2,1-3H3,(H,23,28)(H,
24,27)/f/h23-24H

 
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