C14H21N3O2S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)39EE
FormulaC14H21N3O2S2
IUPAC InChI Key
LEKLIJSHOYHQNA-GFCCVEGCSA-N
IUPAC InChI
InChI=1S/C14H21N3O2S2/c1-9-10(2)20-14-13(15-11(3)17(9)14)12-6-5-7-16(8-12)21(4,18)19/h12H,5-8H2,1-4H3/t12-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC1=[N]=[C](=c2n1c(C)c(s2)C)[C@@H]1CCCN(C1)S(=O)(=O)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1633493
ChEMBL ID 3448986
Visibility Public
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Format

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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 Time3:19:23 (hh:mm:ss)

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