C19H18BrNO3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PM46
FormulaC19H18BrNO3S
IUPAC InChI Key
VBNKVUYISPDDEM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H18BrNO3S/c1-13-2-4-14(5-3-13)19(22)24-17-7-6-15(20)12-16(17)18(25)21-8-10-23-11-9-21/h2-7,12H,8-11H2,1H3
IUPAC Name
[4-bromo-2-(morpholine-4-carbothioyl)phenyl] 4-methylbenzoate
Common Name
Canonical SMILES (Daylight)
Brc1ccc(c(c1)C(=S)N1CCOCC1)OC(=O)c1ccc(cc1)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1732519
ChEMBL ID 1609074
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 Time1:37:32 (hh:mm:ss)

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