(2E)-2-({5-[2-(Trifluoromethyl)phenyl]-2-thienylmethylene)hydrazinecarboximidamide | C13H11F3N4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8FXS
FormulaC13H11F3N4S
IUPAC InChI Key
YCDIKTJXQQJKQW-FBCYGCLPSA-N
IUPAC InChI
InChI=1S/C13H12F3N4S/c14-13(15,16)10-4-2-1-3-9(10)11-6-5-8(21-11)7-19-20-12(17)18/h1-7,20H,17-18H2/b19-7+
IUPAC Name
Common Name(2E)-2-({5-[2-(Trifluoromethyl)phenyl]-2-thienylmethylene)hydrazinecarboximidamide
Canonical SMILES (Daylight)
NC(=N)N/N=C/c1ccc(s1)c1ccccc1C(F)(F)F
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID205899
ChemSpider ID24636339
ChEMBL ID 573518
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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