C18H18BrN2OS2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1T0O
FormulaC18H18BrN2OS2
IUPAC InChI Key
OJESPPROJAYBAQ-SFHVURJKSA-N
IUPAC InChI
InChI=1S/C18H19BrN2OS2/c1-23-10-2-9-21-17(22)12-24-18(21)16-11-20-8-7-15(16)13-3-5-14(19)6-4-13/h3-8,11,18H,2,9-10,12H2,1H3/t18-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CSCCCN1C(=O)CS[C@H]1c1cnccc1c1ccc(cc1)Br
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1713871
ChEMBL ID 602136
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 Time6:48:07 (hh:mm:ss)

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