C15H25N3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MO87
FormulaC15H25N3S
IUPAC InChI Key
HLUZPHFGFPEVAC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H25N3S/c1-15(2,3)12-8-6-7-9-13(12)17-14(19)16-10-11-18(4)5/h6-9H,10-11H2,1-5H3,(H2,16,17,19)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN(CC/N=C(\Nc1ccccc1C(C)(C)C)/S)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1801068
ChEMBL ID 1509753
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:23:39 (hh:mm:ss)

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