C14H18N2OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MVAX
FormulaC14H18N2OS
IUPAC InChI Key
SOGBJYMZOQSKKA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H18N2OS/c1-3-10-4-5-13-12(8-10)11(9-18-13)6-7-16-14(17)15-2/h4-5,8-9H,3,6-7H2,1-2H3,(H2,15,16,17)
IUPAC Name
1-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]-3-methylurea
Common Name
Canonical SMILES (Daylight)
CNC(=O)NCCc1csc2c1cc(CC)cc2
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID355815
ChEMBL ID 137823
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time1 day, 6:26:35 (hh:mm:ss)

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