1-(4-Fluorophenyl)-3-(3-methylbutyl)thiourea | C12H17FN2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)JECO
FormulaC12H17FN2S
IUPAC InChI Key
JVQRBKFTSHCKTN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H17FN2S/c1-9(2)7-8-14-12(16)15-11-5-3-10(13)4-6-11/h3-6,9H,7-8H2,1-2H3,(H2,14,15,16)
IUPAC Name
Common Name1-(4-Fluorophenyl)-3-(3-methylbutyl)thiourea
Canonical SMILES (Daylight)
CC(CC/N=C(/Nc1ccc(cc1)F)\S)C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID252441
ChemSpider ID2191446
ChEMBL ID 1904870
Visibility Public
Molecule Tags

Format

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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Fragment-Based Charges

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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) 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:

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 Time34 days, 22:59:59 (hh:mm:ss)

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Calculated Solvation Free Energy

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