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ZINC00452071,AK-968/41018490, 3-(3,4-dichlorophenyl)-1-(2,2-dimethoxye

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摘 要:ZINC00452071,AK-968/41018490, 3-(3,4-dichlorophenyl)-1-(2,2-dimethoxyethyl)thiourea,Canonical SMILES: COC(CNC(=S)NC1=CC(=C(C=C1)Cl)Cl)OC,InChI: InChI=1/C11H14Cl2N2O2S/c1-16-10(17-2)6-14-11(18)15-7-3-4-8(12)9(13)5-7/,h3-5,10H,6H2,1-2H3,(H2,14,15,18)/f
[Synonyms]
ZINC00452071
AK-968/41018490

[Structure]
ZINC00452071,AK-968/41018490, 3-(3,4-dichlorophenyl)-1-(2,2-dimethoxye

[ Properties Computed from Structure]
Molecular Weight309.21206 [g/mol]
Molecular FormulaC11H14Cl2N2O2S
XLogP2.2
H-Bond Donor2
H-Bond Acceptor2
Rotatable Bond Count5
Tautomer Count3
Exact Mass308.015304
MonoIsotopic Mass308.015304
Topological Polar Surface Area42.5
Heavy Atom Count18
Formal Charge0
Complexity267
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-(3,4-dichlorophenyl)-1-(2,2-dimethoxyethyl)thiourea
Canonical SMILES: COC(CNC(=S)NC1=CC(=C(C=C1)Cl)Cl)OC
InChI: InChI=1/C11H14Cl2N2O2S/c1-16-10(17-2)6-14-11(18)15-7-3-4-8(12)9(13)5-7/
h3-5,10H,6H2,1-2H3,(H2,14,15,18)/f/h14-15H

 
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