C16H20N4O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CHGP
FormulaC16H20N4O2S
IUPAC InChI Key
DRGHWLNJVCQNKW-VCHYOVAHSA-N
IUPAC InChI
InChI=1S/C16H20N4O2S/c1-4-20(5-2)12-7-6-11-8-13(10(3)18-19-16(17)23)15(21)22-14(11)9-12/h6-9H,4-5H2,1-3H3,(H3,17,19,23)/b18-10+
IUPAC Name
[1-(7-diethylamino-2-oxochromen-3-yl)ethylideneamino]thiourea
Common Name
Canonical SMILES (Daylight)
CCN(c1ccc2c(c1)oc(=O)c(c2)/C(=N/NC(=S)N)/C)CC
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713769
ChEMBL ID 582442
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2:08:05 (hh:mm:ss)

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