1-(4-Nitrophenyl)-3-(2-pyridinylmethyl)thiourea | C13H12N4O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IXSA
FormulaC13H12N4O2S
IUPAC InChI Key
XYGTUGKIXJSASG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H13N4O2S/c18-17(19)12-6-4-10(5-7-12)16-13(20)15-9-11-3-1-2-8-14-11/h1,3-8H,2,9H2,(H2,15,16,20)
IUPAC Name
3-(4-nitrophenyl)-1-(pyridin-2-ylmethyl)thiourea
Common Name1-(4-Nitrophenyl)-3-(2-pyridinylmethyl)thiourea
Canonical SMILES (Daylight)
S=C(Nc1ccc(cc1)[N+](=O)[O-])NC[C]1=CC=CC=[N]=1
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID218216
ChemSpider ID2171542
ChEMBL ID 2299367
Visibility Public
Molecule Tags

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 Time34 days, 22:59:59 (hh:mm:ss)

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