N1-bicyclo[2.2.1]hept-2-yl-2-(2-thienylmethylidene)hydrazine-1-carbothioamide | C13H17N3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)A18S
FormulaC13H17N3S2
IUPAC InChI Key
XMFRBUFYKPKFES-CYAMTDFUSA-N
IUPAC InChI
InChI=1S/C13H17N3S2/c17-13(16-14-8-11-2-1-5-18-11)15-12-7-9-3-4-10(12)6-9/h1-2,5,8-10,12H,3-4,6-7H2,(H2,15,16,17)/b14-8+/t9-,10+,12+/m1/s1
IUPAC Name
Common NameN1-bicyclo[2.2.1]hept-2-yl-2-(2-thienylmethylidene)hydrazine-1-carbothioamide
Canonical SMILES (Daylight)
S=C(N[C@H]1C[C@H]2C[C@@H]1CC2)N/N=C/c1cccs1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335580
ChemSpider ID7857459
ChEMBL ID 1977333
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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Data

Current Processing StateCompleted
Total Processing Time1 day, 1:58:19 (hh:mm:ss)

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