C18H26N2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)S921
FormulaC18H26N2S
IUPAC InChI Key
YBQUUBPBJJZPLR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H26N2S/c19-12-6-7-13-20-18(10-4-1-5-11-18)17-14-15-8-2-3-9-16(15)21-17/h2-3,8-9,14,20H,1,4-7,10-13,19H2
IUPAC Name
N-[1-(1-benzothiophen-2-yl)cyclohexyl]butane-1,4-diamine
Common Name
Canonical SMILES (Daylight)
NCCCCNC1(CCCCC1)c1cc2c(s1)cccc2
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2016745
ChEMBL ID 2009812
Visibility Public
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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) 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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:42:35 (hh:mm:ss)

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