3-(2-Furylmethyl)-5-(2-methyl-2-propanyl)-1,3,5-thiadiazinane-2-thione | C12H18N2OS2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)MCTK
FormulaC12H18N2OS2
IUPAC InChI Key
ZWCGEVMKYKXCAS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H18N2OS2/c1-12(2,3)14-8-13(11(16)17-9-14)7-10-5-4-6-15-10/h4-6H,7-9H2,1-3H3
IUPAC Name
5-tert-butyl-3-(furan-2-ylmethyl)-1,3,5-thiadiazinane-2-thione
Common Name3-(2-Furylmethyl)-5-(2-methyl-2-propanyl)-1,3,5-thiadiazinane-2-thione
Canonical SMILES (Daylight)
S=C1SCN(CN1Cc1ccco1)C(C)(C)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335303
ChemSpider ID354345
ChEMBL ID 1969741
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Topology History

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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time23:06:35 (hh:mm:ss)

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