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Oprea1_233963,MLS001219641,STK248222,ZINC00881697,BAS 02819188,SMR0006

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摘 要:Oprea1_233963,MLS001219641,STK248222,ZINC00881697,BAS 02819188,SMR000611465,1-(2-Oxo-2,3-dihydro-1H-benzoimidazol-5-yl)-3-(3,4,5-trimethoxy-benzoyl)-thiourea, 3,4,5-trimethoxy-N-[(2-oxo-1,,3-dihydrobenzimidazol-5-yl)carbamothioyl]benzamide,Canonical
[Synonyms]
Oprea1_233963
MLS001219641
STK248222
ZINC00881697
BAS 02819188
SMR000611465
1-(2-Oxo-2,3-dihydro-1H-benzoimidazol-5-yl)-3-(3,4,5-trimethoxy-benzoyl)-thiourea

[Structure]
Oprea1_233963,MLS001219641,STK248222,ZINC00881697,BAS 02819188,SMR0006

[ Properties Computed from Structure]
Molecular Weight402.42432 [g/mol]
Molecular FormulaC18H18N4O5S
XLogP1
H-Bond Donor4
H-Bond Acceptor5
Rotatable Bond Count5
Tautomer Count15
Exact Mass402.09979
MonoIsotopic Mass402.09979
Topological Polar Surface Area110
Heavy Atom Count28
Formal Charge0
Complexity593
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: 3,4,5-trimethoxy-N-[(2-oxo-1,
3-dihydrobenzimidazol-5-yl)carbamothioyl]benzamide
Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C(=O)NC(=S)NC2=CC3=C(C=C2)NC(=O)N3
InChI: InChI=1/C18H18N4O5S/c1-25-13-6-9(7-14(26-2)15(13)27-3)16(23)22-18(28)19-
10-4-5-11-12(8-10)21-17(24)20-11/h4-8H,1-3H3,(H2,20,21,24)(H2,19,22,23,
28)/f/h19-22H

 
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