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Oprea1_776711,STOCK2S-24760,ZINC00881969,BAS 02819836,AG-690/15430368,

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摘 要:Oprea1_776711,STOCK2S-24760,ZINC00881969,BAS 02819836,AG-690/15430368,1-(3-Chloro-4-methoxy-benzoyl)-3-(4-diethylamino-phenyl)-thiourea, 3-chloro-N-[(4-diethylaminophenyl)carbamothioyl]-4-methoxybenzamide,Canonical SMILES: CCN(CC)C1=CC=C(C=C1)NC(=S)N
[Synonyms]
Oprea1_776711
STOCK2S-24760
ZINC00881969
BAS 02819836
AG-690/15430368
1-(3-Chloro-4-methoxy-benzoyl)-3-(4-diethylamino-phenyl)-thiourea

[Structure]
Oprea1_776711,STOCK2S-24760,ZINC00881969,BAS 02819836,AG-690/15430368,

[ Properties Computed from Structure]
Molecular Weight391.91488 [g/mol]
Molecular FormulaC19H22ClN3O2S
XLogP4.8
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count6
Tautomer Count5
Exact Mass391.112125
MonoIsotopic Mass391.112125
Topological Polar Surface Area53.6
Heavy Atom Count26
Formal Charge0
Complexity468
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-chloro-N-[(4-diethylaminophenyl)carbamothioyl]-4-methoxybenzamide
Canonical SMILES: CCN(CC)C1=CC=C(C=C1)NC(=S)NC(=O)C2=CC(=C(C=C2)OC)Cl
InChI: InChI=1/C19H22ClN3O2S/c1-4-23(5-2)15-9-7-14(8-10-15)21-19(26)22-18(24)
13-6-11-17(25-3)16(20)12-13/h6-12H,4-5H2,1-3H3,(H2,21,22,24,
26)/f/h21-22H

 
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