C13H18N2OS2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IVUF
FormulaC13H18N2OS2
IUPAC InChI Key
RKMKDPJEOGAAFF-NSHDSACASA-N
IUPAC InChI
InChI=1S/C13H18N2OS2/c16-13(15-12-6-3-4-9-14-12)7-2-1-5-11-8-10-17-18-11/h3-4,6,9,11H,1-2,5,7-8,10H2,(H,15,16)/t11-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(N[C]1=CC=CC=[N]=1)CCCC[C@@H]1SSCC1
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID371216
ChEMBL ID 1098417
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1 day, 0:56:06 (hh:mm:ss)

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