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STOCK2S-25182,ZINC00881775,BAS 02819307,1-(2,3-Dichloro-phenyl)-3-(3,4

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摘 要:STOCK2S-25182,ZINC00881775,BAS 02819307,1-(2,3-Dichloro-phenyl)-3-(3,4,5-trimethoxy-benzoyl)-thiourea, N-[(2,3-dichlorophenyl)carbamothioyl]-3,4,5-trimethoxybenzamide,Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C(=O)NC(=S)NC2=C(C(=CC=C2)Cl)Cl,InChI: InChI
[Synonyms]
STOCK2S-25182
ZINC00881775
BAS 02819307
1-(2,3-Dichloro-phenyl)-3-(3,4,5-trimethoxy-benzoyl)-thiourea

[Structure]
STOCK2S-25182,ZINC00881775,BAS 02819307,1-(2,3-Dichloro-phenyl)-3-(3,4

[ Properties Computed from Structure]
Molecular Weight415.29094 [g/mol]
Molecular FormulaC17H16Cl2N2O4S
XLogP3.8
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count5
Exact Mass414.020783
MonoIsotopic Mass414.020783
Topological Polar Surface Area68.8
Heavy Atom Count26
Formal Charge0
Complexity485
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-[(2,3-dichlorophenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C(=O)NC(=S)NC2=C(C(=CC=C2)Cl)Cl
InChI: InChI=1/C17H16Cl2N2O4S/c1-23-12-7-9(8-13(24-2)15(12)25-3)16(22)21-17(26)
20-11-6-4-5-10(18)14(11)19/h4-8H,1-3H3,(H2,20,21,22,26)/f/h20-21H

 
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