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Showing NP-Card for Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine (NP0337433)

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Record Information
Version2.0
Created at2024-09-11 10:50:50 UTC
Updated at2024-09-11 10:50:51 UTC
NP-MRD IDNP0337433
Secondary Accession NumbersNone
Natural Product Identification
Common NameDihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine
Description Based on a literature review very few articles have been published on Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337433 (Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine)


  Mrv2104 05262313232D          

 11 11  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
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3D MOL for NP0337433 (Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine)

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3D SDF for NP0337433 (Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine)

  Mrv2104 05262313232D          

 11 11  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337433

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1SC(C)NC(C)S1

> <INCHI_IDENTIFIER>
InChI=1/C8H17NS2/c1-5(2)8-10-6(3)9-7(4)11-8/h5-9H,1-4H3

> <INCHI_KEY>
ZNOHVVXGIQIPAU-UHFFFAOYNA-N

> <FORMULA>
C8H17NS2

> <MOLECULAR_WEIGHT>
191.35

> <EXACT_MASS>
191.080241899

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.059978843116795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,6-dimethyl-2-(propan-2-yl)-1,3,5-dithiazinane

> <JCHEM_LOGP>
2.5031313703333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.86992620152853

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
55.2318

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-isopropyl-4,6-dimethyl-1,3,5-dithiazinane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337433 (Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine)
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PDB for NP0337433 (Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   10  S   UNK     0       1.334  -0.770   0.000  0.00  0.00           S+0
HETATM   11  S   UNK     0       0.000   1.540   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    7                                                            
CONECT    5    1    2    8                                                  
CONECT    6    3    9   10                                                  
CONECT    7    4    9   11                                                  
CONECT    8    5   10   11                                                  
CONECT    9    6    7                                                       
CONECT   10    6    8                                                       
CONECT   11    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0337433 (Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine)
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SMILES for NP0337433 (Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine)
CC(C)C1SC(C)NC(C)S1
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INCHI for NP0337433 (Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine)
InChI=1/C8H17NS2/c1-5(2)8-10-6(3)9-7(4)11-8/h5-9H,1-4H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H17NS2
Average Mass191.3500 Da
Monoisotopic Mass191.08024 Da
IUPAC Name4,6-dimethyl-2-(propan-2-yl)-1,3,5-dithiazinane
Traditional Name2-isopropyl-4,6-dimethyl-1,3,5-dithiazinane
CAS Registry NumberNot Available
SMILES
CC(C)C1SC(C)NC(C)S1
InChI Identifier
InChI=1/C8H17NS2/c1-5(2)8-10-6(3)9-7(4)11-8/h5-9H,1-4H3
InChI KeyZNOHVVXGIQIPAU-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.5ChemAxon
pKa (Strongest Basic)5.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity55.23 m³·mol⁻¹ChemAxon
Polarizability22.06 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available