N-Cyclohexyl-1,3-benzodioxole-5-carbothioamide | C14H17NO2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UDD0
FormulaC14H17NO2S
IUPAC InChI Key
UVQCQOPOPPTVMI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H17NO2S/c18-14(15-11-4-2-1-3-5-11)10-6-7-12-13(8-10)17-9-16-12/h6-8,11H,1-5,9H2,(H,15,18)
IUPAC Name
N-cyclohexyl-1,3-benzodioxole-5-carbothioamide
Common NameN-Cyclohexyl-1,3-benzodioxole-5-carbothioamide
Canonical SMILES (Daylight)
S=C(c1ccc2c(c1)OCO2)NC1CCCCC1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320332
ChemSpider ID2253891
ChEMBL ID 1305938
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time21 days, 20:42:42 (hh:mm:ss)

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