1-(3,3-Dimethylbutan-2-yl)-3-pyridin-4-ylthiourea | C12H19N3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)FDTI
FormulaC12H19N3S
IUPAC InChI Key
JWOPNFNTZRNLDG-SECBINFHSA-N
IUPAC InChI
InChI=1S/C12H19N3S/c1-9(12(2,3)4)14-11(16)15-10-5-7-13-8-6-10/h5-9H,1-4H3,(H2,14,15,16)/t9-/m1/s1
IUPAC Name
Common Name1-(3,3-Dimethylbutan-2-yl)-3-pyridin-4-ylthiourea
Canonical SMILES (Daylight)
S/C(=N/[C@@H](C(C)(C)C)C)/NC1=CC=[N]=[CH]=C1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID338113
ChemSpider ID2285398
ChEMBL ID 2110034
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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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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time17:26:26 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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