C20H18N6OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)B1EO
FormulaC20H18N6OS
IUPAC InChI Key
NXJWXGIUFUPYHJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H19N6OS/c1-11-8-12(2)17(13(3)9-11)24-18(27)14-4-5-15-16(10-14)28-20(23-15)25-19-21-6-7-22-26-19/h4-10,14H,1-3H3,(H,24,27)(H,25,26)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C1=NN=[C](=[N]=C1)NC1=[N]=C2C=C[C@@H](C=C2S1)C(=O)Nc1c(C)cc(C)cc1C
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1907855
ChEMBL ID 86694
Visibility Public
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1H NMR Spectrum

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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
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Current Processing StateCompleted
Total Processing Time4:04:04 (hh:mm:ss)

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