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MLS000331802,STOCK5S-52117,ZINC02340608,SMR000221314,6,7-Dimethoxy-3,4

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摘 要:MLS000331802,STOCK5S-52117,ZINC02340608,SMR000221314,6,7-Dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioic acid (2,4-dimethyl-phenyl)-amide, N-(2,4-dimethylphenyl)-6,7-dimethoxy-3,,4-dihydro-1H-isoquinoline-2-carbothioamide,Canonical SMILES: CC1=CC
[Synonyms]
MLS000331802
STOCK5S-52117
ZINC02340608
SMR000221314
6,7-Dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioic acid (2,4-dimethyl-phenyl)-amide

[Structure]
MLS000331802,STOCK5S-52117,ZINC02340608,SMR000221314,6,7-Dimethoxy-3,4

[ Properties Computed from Structure]
Molecular Weight356.48176 [g/mol]
Molecular FormulaC20H24N2O2S
XLogP3.1
H-Bond Donor1
H-Bond Acceptor2
Rotatable Bond Count3
Tautomer Count2
Exact Mass356.155849
MonoIsotopic Mass356.155849
Topological Polar Surface Area33.7
Heavy Atom Count25
Formal Charge0
Complexity461
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: N-(2,4-dimethylphenyl)-6,7-dimethoxy-3,
4-dihydro-1H-isoquinoline-2-carbothioamide
Canonical SMILES: CC1=CC(=C(C=C1)NC(=S)N2CCC3=CC(=C(C=C3C2)OC)OC)C
InChI: InChI=1/C20H24N2O2S/c1-13-5-6-17(14(2)9-13)21-20(25)22-8-7-15-10-18(23-
3)19(24-4)11-16(15)12-22/h5-6,9-11H,7-8,12H2,1-4H3,(H,21,25)/f/h21H

 
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