2-{2-[2-(3-Thienyl)phenyl]ethyl-4,5-dihydro-1H-imidazole | C15H16N2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OMBQ
FormulaC15H16N2S
IUPAC InChI Key
RIQDHWHYIBBKAO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H16N2S/c1-2-4-14(13-7-10-18-11-13)12(3-1)5-6-15-16-8-9-17-15/h1-4,7,10-11H,5-6,8-9H2,(H,16,17)
IUPAC Name
Common Name2-{2-[2-(3-Thienyl)phenyl]ethyl-4,5-dihydro-1H-imidazole
Canonical SMILES (Daylight)
C1CN=C(N1)CCc1ccccc1c1cscc1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID275236
ChemSpider ID24709086
ChEMBL ID 498476
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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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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 3:31:10 (hh:mm:ss)

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