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Oprea1_510461,ZINC00881481,BAS 02818607,1-(3,4-Dimethoxy-benzoyl)-3-(5

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摘 要:Oprea1_510461,ZINC00881481,BAS 02818607,1-(3,4-Dimethoxy-benzoyl)-3-(5-ethyl-[1,3,4]thiadiazol-2-yl)-thiourea, N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3,4-dimethoxybenzamide,Canonical SMILES: CCC1=NN=C(S1)NC(=S)NC(=O)C2=CC(=C(C=C2)OC)OC,InCh
[Synonyms]
Oprea1_510461
ZINC00881481
BAS 02818607
1-(3,4-Dimethoxy-benzoyl)-3-(5-ethyl-[1,3,4]thiadiazol-2-yl)-thiourea

[Structure]
Oprea1_510461,ZINC00881481,BAS 02818607,1-(3,4-Dimethoxy-benzoyl)-3-(5

[ Properties Computed from Structure]
Molecular Weight352.43184 [g/mol]
Molecular FormulaC14H16N4O3S2
XLogP2.5
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count5
Tautomer Count8
Exact Mass352.066382
MonoIsotopic Mass352.066382
Topological Polar Surface Area85.4
Heavy Atom Count23
Formal Charge0
Complexity427
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-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3,4-dimethoxybenzamide
Canonical SMILES: CCC1=NN=C(S1)NC(=S)NC(=O)C2=CC(=C(C=C2)OC)OC
InChI: InChI=1/C14H16N4O3S2/c1-4-11-17-18-14(23-11)16-13(22)15-12(19)8-5-6-9
(20-2)10(7-8)21-3/h5-7H,4H2,1-3H3,(H2,15,16,18,19,22)/f/h15-16H

 
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