N-phenylthiophene-2-carboximidamide | C11H10N2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)091L
FormulaC11H10N2S
IUPAC InChI Key
RCORNHOUCUDCAC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H10N2S/c12-11(10-7-4-8-14-10)13-9-5-2-1-3-6-9/h1-8H,(H2,12,13)
IUPAC Name
Common NameN-phenylthiophene-2-carboximidamide
Canonical SMILES (Daylight)
N=C(c1cccs1)Nc1ccccc1
Number of atoms24
Net Charge0
Forcefieldmultiple
Molecule ID64942
ChemSpider ID8395356
ChEMBL ID 33240
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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time7 days, 21:54:33 (hh:mm:ss)

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