O-[2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]cyclopropylcarbamothioate | C14H14N2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RK68
FormulaC14H14N2O3S
IUPAC InChI Key
HKVUAYTUVCJPMX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H14N2O3S/c17-12-10-3-1-2-4-11(10)13(18)16(12)7-8-19-14(20)15-9-5-6-9/h1-4,9H,5-8H2,(H,15,20)
IUPAC Name
Common NameO-[2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]cyclopropylcarbamothioate
Canonical SMILES (Daylight)
S=C(NC1CC1)OCCN1C(=O)c2c(C1=O)cccc2
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID275527
ChemSpider ID24702481
ChEMBL ID 485708
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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Data

Current Processing StateCompleted
Total Processing Time1 day, 9:34:30 (hh:mm:ss)

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