(6R)-6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine | C5H10N2S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)83HN
FormulaC5H10N2S
IUPAC InChI Key
BATVOUKHGLKDGQ-SCSAIBSYSA-N
IUPAC InChI
InChI=1S/C5H10N2S/c1-4-2-3-7-5(6)8-4/h4H,2-3H2,1H3,(H2,6,7)/t4-/m1/s1
IUPAC Name
(6R)-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
Common Name(6R)-6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
Canonical SMILES (Daylight)
C[C@@H]1CCN=C(S1)N
Number of atoms18
Net Charge0
Forcefieldmultiple
Molecule ID45211
ChemSpider ID5036036
ChEMBL ID 1411552
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time16 days, 16:41:14 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use