C19H18Br2N2S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GDD8
FormulaC19H18Br2N2S2
IUPAC InChI Key
WQSYOBRQOXYFFP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H18Br2N2S2/c1-3-23(4-2)19(24)25-18-15-11-14(21)9-10-16(15)22-17(18)12-5-7-13(20)8-6-12/h5-11,22H,3-4H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCN(C(=S)Sc1c([nH]c2c1cc(Br)cc2)c1ccc(cc1)Br)CC
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748960
ChEMBL ID 2382292
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:45:01 (hh:mm:ss)

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