5-(4-Fluorophenyl)-N-methyl-2-[(methylcarbamoyl)amino]-3-thiophenecarboxamide | C14H14FN3O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)_I0Y
FormulaC14H14FN3O2S
IUPAC InChI Key
XZNIJZGCMAXFFB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H14FN3O2S/c1-16-12(19)10-7-11(8-3-5-9(15)6-4-8)21-13(10)18-14(20)17-2/h3-7H,1-2H3,(H,16,19)(H2,17,18,20)
IUPAC Name
5-(4-fluorophenyl)-N-methyl-2-(methylcarbamoylamino)thiophene-3-carboxamide
Common Name5-(4-Fluorophenyl)-N-methyl-2-[(methylcarbamoyl)amino]-3-thiophenecarboxamide
Canonical SMILES (Daylight)
CNC(=O)c1cc(sc1NC(=O)NC)c1ccc(cc1)F
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID34
ChemSpider ID7990811
Visibility Public
Molecule Tags

Format

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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) 1000 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 Time10 days, 14:24:27 (hh:mm:ss)

Similar compounds (1-5 of 5)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
460680 C14H14FN3O2S - 35 0 ATB
460596 C14H14FN3O2S - 35 0 ATB
460618 C14H14FN3O2S - 35 0 ATB
460593 C14H14FN3O2S - 35 0 ATB
460599 C14H14FN3O2S - 35 0 ATB
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