1-(5-Ethyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea | C12H14N4O2S | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)YHGF
FormulaC12H14N4O2S
IUPAC InChI Key
OYIXOMRUKSNEOP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H14N4O2S/c1-3-10-15-16-12(19-10)14-11(17)13-8-4-6-9(18-2)7-5-8/h4-7H,3H2,1-2H3,(H2,13,14,16,17)
IUPAC Name
3-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)urea
Common Name1-(5-Ethyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea
Canonical SMILES (Daylight)
CCc1nnc(s1)NC(=O)Nc1ccc(cc1)OC
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID248262
ChemSpider ID2489301
ChEMBL ID 1582183
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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) >500 500 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 Time2 days, 12:29:14 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation