C19H23N4S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5Z15
FormulaC19H23N4S2
IUPAC InChI Key
BDUSXENOWDJHEH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H23N4S2/c1-15-9-11-21(12-10-15)14-22-19(24)23(16-6-3-2-4-7-16)18(20-22)17-8-5-13-25-17/h2-8,13,15,21H,9-12,14H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC1CC[NH](CC1)Cn1nc(n(c1=S)c1ccccc1)c1cccs1
Number of atoms48
Net Charge1
Forcefieldmultiple
Molecule ID2022340
ChEMBL ID 2376513
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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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 (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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 6:25:54 (hh:mm:ss)

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