C10H19N5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)F7V1
FormulaC10H19N5S
IUPAC InChI Key
LLHASNYTOMBIEH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7,11-12H,1-5H3
IUPAC Name
6-methylsulfanyl-N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine
Common Name
Canonical SMILES (Daylight)
CS[C]1=[N]=[C](=[N]=[C](=[N]=1)NC(C)C)NC(C)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID2051583
Visibility Public
Molecule Tags amine II aromatic amine II Marenich et al. SAMPL1 thioether

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 (ωB97X/6-31G*) DFT (ωB97X/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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4:20:03 (hh:mm:ss)

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