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Showing NP-Card for Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine (NP0336269)

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Record Information
Version2.0
Created at2024-09-11 05:28:54 UTC
Updated at2024-09-11 05:28:55 UTC
NP-MRD IDNP0336269
Secondary Accession NumbersNone
Natural Product Identification
Common NameDihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336269 (Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine)


  Mrv2104 05262308012D          

 12 12  0  0  0  0            999 V2000
   -2.1434   -0.4125    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
   -1.4289    0.0000    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
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
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3D MOL for NP0336269 (Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine)

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3D SDF for NP0336269 (Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine)

  Mrv2104 05262308012D          

 12 12  0  0  0  0            999 V2000
   -2.1434   -0.4125    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
   -1.4289    0.0000    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
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336269

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C9H19NS2/c1-5-6(2)9-11-7(3)10-8(4)12-9/h6-10H,5H2,1-4H3

> <INCHI_KEY>
BLDFHTPIEUHZJY-UHFFFAOYNA-N

> <FORMULA>
C9H19NS2

> <MOLECULAR_WEIGHT>
205.38

> <EXACT_MASS>
205.095891964

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.93197992605547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
2.9477000353333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.869882681398917

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
59.83279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4,6-dimethyl-2-(sec-butyl)-1,3,5-dithiazinane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336269 (Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine)
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PDB for NP0336269 (Dihydro-4,6-dimethyl-2-(1-methylpropyl)-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      -4.001  -0.770   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      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   11  S   UNK     0       1.334  -0.770   0.000  0.00  0.00           S+0
HETATM   12  S   UNK     0       0.000   1.540   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    8                                                            
CONECT    5    1    6                                                       
CONECT    6    2    5    9                                                  
CONECT    7    3   10   11                                                  
CONECT    8    4   10   12                                                  
CONECT    9    6   11   12                                                  
CONECT   10    7    8                                                       
CONECT   11    7    9                                                       
CONECT   12    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0336269 (Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine)
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SMILES for NP0336269 (Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine)
CCC(C)C1SC(C)NC(C)S1
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INCHI for NP0336269 (Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine)
InChI=1/C9H19NS2/c1-5-6(2)9-11-7(3)10-8(4)12-9/h6-10H,5H2,1-4H3
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SynonymsNot Available
Chemical FormulaC9H19NS2
Average Mass205.3800 Da
Monoisotopic Mass205.09589 Da
IUPAC Name2-(butan-2-yl)-4,6-dimethyl-1,3,5-dithiazinane
Traditional Name4,6-dimethyl-2-(sec-butyl)-1,3,5-dithiazinane
CAS Registry NumberNot Available
SMILES
CCC(C)C1SC(C)NC(C)S1
InChI Identifier
InChI=1/C9H19NS2/c1-5-6(2)9-11-7(3)10-8(4)12-9/h6-10H,5H2,1-4H3
InChI KeyBLDFHTPIEUHZJY-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
logP2.95ChemAxon
pKa (Strongest Basic)5.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity59.83 m³·mol⁻¹ChemAxon
Polarizability23.93 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available