1-Cyclohexyl-3-(2-furylmethyl)thiourea | C12H18N2OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)S8WR
FormulaC12H18N2OS
IUPAC InChI Key
DKDGIRZQJZLONG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H18N2OS/c16-12(13-9-11-7-4-8-15-11)14-10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2,(H2,13,14,16)
IUPAC Name
Common Name1-Cyclohexyl-3-(2-furylmethyl)thiourea
Canonical SMILES (Daylight)
S=C(NC1CCCCC1)NCc1ccco1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID274535
ChemSpider ID1556038
ChEMBL ID 495133
Visibility Public
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Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time18:37:08 (hh:mm:ss)

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