(2Z)-N-Allyl-2-[2-oxo-5-(trifluoromethoxy)-1,2-dihydro-3H-indol-3-ylidene]hydrazinecarbothioamide | C13H11F3N4O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AGQ8
FormulaC13H11F3N4O2S
IUPAC InChI Key
XXHFNMBLSDJECR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H11F3N4O2S/c1-2-5-17-12(23)20-19-10-8-6-7(22-13(14,15)16)3-4-9(8)18-11(10)21/h2-4,6H,1,5H2,(H2,17,20,23)(H,18,19,21)
IUPAC Name
Common Name(2Z)-N-Allyl-2-[2-oxo-5-(trifluoromethoxy)-1,2-dihydro-3H-indol-3-ylidene]hydrazinecarbothioamide
Canonical SMILES (Daylight)
C=CCNC(=S)N/N=C/1\C(=O)Nc2c1cc(cc2)OC(F)(F)F
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID274900
ChemSpider ID24705638
ChEMBL ID 491014
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Data

Current Processing StateCompleted
Total Processing Time3 days, 1:51:14 (hh:mm:ss)

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