2-(2-Methylphenyl)-5-(trimethylhydrazino)-1,3,4-thiadiazole | C12H16N4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HBIK
FormulaC12H16N4S
IUPAC InChI Key
BFTODVCDGJKVSZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H16N4S/c1-9-7-5-6-8-10(9)11-13-14-12(17-11)16(4)15(2)3/h5-8H,1-4H3
IUPAC Name
Common Name2-(2-Methylphenyl)-5-(trimethylhydrazino)-1,3,4-thiadiazole
Canonical SMILES (Daylight)
CN(N(c1nnc(s1)c1ccccc1C)C)C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID230953
ChemSpider ID23164648
ChEMBL ID 72692
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:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 1:32:15 (hh:mm:ss)

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