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STOCK2S-40533,BAS 02819295,1-(4-Bromo-2,6-dimethyl-phenyl)-3-(3,4,5-tr

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摘 要:STOCK2S-40533,BAS 02819295,1-(4-Bromo-2,6-dimethyl-phenyl)-3-(3,4,5-trimethoxy-benzoyl)-thiourea,6388-81-4, N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide,Canonical SMILES: CC1=CC(=CC(=C1NC(=S)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC)C)
[Synonyms]
STOCK2S-40533
BAS 02819295
1-(4-Bromo-2,6-dimethyl-phenyl)-3-(3,4,5-trimethoxy-benzoyl)-thiourea
6388-81-4

[Structure]
STOCK2S-40533,BAS 02819295,1-(4-Bromo-2,6-dimethyl-phenyl)-3-(3,4,5-tr

[ Properties Computed from Structure]
Molecular Weight453.35004 [g/mol]
Molecular FormulaC19H21BrN2O4S
XLogP3.8
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count5
Exact Mass452.04054
MonoIsotopic Mass452.04054
Topological Polar Surface Area68.8
Heavy Atom Count27
Formal Charge0
Complexity498
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-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
Canonical SMILES: CC1=CC(=CC(=C1NC(=S)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC)C)Br
InChI: InChI=1/C19H21BrN2O4S/c1-10-6-13(20)7-11(2)16(10)21-19(27)22-18(23)12-8-
14(24-3)17(26-5)15(9-12)25-4/h6-9H,1-5H3,(H2,21,22,23,27)/f/h21-22H

 
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