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Showing NP-Card for 4,6-dimethyl-2-propyl-1,3,5-dithiazinane (NP0175553)

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Record Information
Version2.0
Created at2022-09-03 13:03:04 UTC
Updated at2022-09-03 13:03:05 UTC
NP-MRD IDNP0175553
Secondary Accession NumbersNone
Natural Product Identification
Common Name4,6-dimethyl-2-propyl-1,3,5-dithiazinane
Description4,6-Dimethyl-2-propyl-1,3,5-dithiazinane belongs to the class of organic compounds known as 1,3,5-dithiazinanes. These are cyclic compounds that contain a dithiazinane ring, which is a saturated heterocycle that consisting of one nitrogen atom, two sulfur atoms at the 1-,3-, and 5- position, respectively. 4,6-dimethyl-2-propyl-1,3,5-dithiazinane is found in Sergia lucens. 4,6-Dimethyl-2-propyl-1,3,5-dithiazinane is a very strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0175553 (4,6-dimethyl-2-propyl-1,3,5-dithiazinane)


  Mrv1533004251505182D          

 11 11  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 S   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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   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
   -0.7145   -0.4125    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
Download

3D MOL for NP0175553 (4,6-dimethyl-2-propyl-1,3,5-dithiazinane)

     RDKit          3D

 28 28  0  0  0  0  0  0  0  0999 V2000
    4.1136    0.0776    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437    0.3492   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553   -0.7086    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471   -0.3193   -0.9328 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1421    1.2833   -0.4782 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533    1.4183   -0.0539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3304    1.9772   -1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2348    0.2985    0.4238 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478   -0.9415    0.5456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7096   -2.0028    0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6319   -1.4946   -0.8380 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9048    0.8054    0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055    0.2880    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4367   -0.9666    0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    1.3218    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925    0.2709   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576   -0.6881    1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342   -1.7220   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841   -0.3419   -1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6431    2.2297    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305    2.4255   -2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9324    1.1606   -1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0372    2.7586   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    0.3601    0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9823   -0.9687    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325   -1.5961    0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6801   -2.4100    1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046   -2.8647    0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4 11  1  0
 11  9  1  0
  9 10  1  0
  9  8  1  0
  8  6  1  0
  6  7  1  0
  6  5  1  0
  5  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  6
  9 25  1  1
 10 26  1  0
 10 27  1  0
 10 28  1  0
  8 24  1  0
  6 20  1  1
  7 21  1  0
  7 22  1  0
  7 23  1  0
M  END
Download

3D SDF for NP0175553 (4,6-dimethyl-2-propyl-1,3,5-dithiazinane)


  Mrv1533004251505182D          

 11 11  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 S   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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   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
   -0.7145   -0.4125    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0175553

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC1SC(C)NC(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C8H17NS2/c1-4-5-8-10-6(2)9-7(3)11-8/h6-9H,4-5H2,1-3H3

> <INCHI_KEY>
BLPPMRPCYSNRGW-UHFFFAOYSA-N

> <FORMULA>
C8H17NS2

> <MOLECULAR_WEIGHT>
191.35

> <EXACT_MASS>
191.080241899

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.43089910680478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,6-dimethyl-2-propyl-1,3,5-dithiazinane

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.468376476

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.871524002031052

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
55.416399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.55e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0175553 (4,6-dimethyl-2-propyl-1,3,5-dithiazinane)

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PDB for NP0175553 (4,6-dimethyl-2-propyl-1,3,5-dithiazinane)
HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       2.667   1.540   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0       0.000   1.540   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    4                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0175553 (4,6-dimethyl-2-propyl-1,3,5-dithiazinane)
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SMILES for NP0175553 (4,6-dimethyl-2-propyl-1,3,5-dithiazinane)
CCCC1SC(C)NC(C)S1
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INCHI for NP0175553 (4,6-dimethyl-2-propyl-1,3,5-dithiazinane)
InChI=1S/C8H17NS2/c1-4-5-8-10-6(2)9-7(3)11-8/h6-9H,4-5H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H17NS2
Average Mass191.3500 Da
Monoisotopic Mass191.08024 Da
IUPAC Name4,6-dimethyl-2-propyl-1,3,5-dithiazinane
Traditional Name4,6-dimethyl-2-propyl-1,3,5-dithiazinane
CAS Registry NumberNot Available
SMILES
CCCC1SC(C)NC(C)S1
InChI Identifier
InChI=1S/C8H17NS2/c1-4-5-8-10-6(2)9-7(3)11-8/h6-9H,4-5H2,1-3H3
InChI KeyBLPPMRPCYSNRGW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Sergia lucensLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,3,5-dithiazinanes. These are cyclic compounds that contain a dithiazinane ring, which is a saturated heterocycle that consisting of one nitrogen atom, two sulfur atoms at the 1-,3-, and 5- position, respectively.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassAzacyclic compounds  
Sub ClassDithiazinanes  
Direct Parent1,3,5-dithiazinanes  
Alternative Parents
Substituents
  • 1,3,5-dithiazinane
    • 

  • Thioacetal
    • 

  • Dialkylthioether
    • 

  • Hemithioaminal
    • 

  • Thioether
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Amine
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
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
logP2.5ALOGPS
logP2.47ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)5.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity55.42 m³·mol⁻¹ChemAxon
Polarizability22.43 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 Compound71333279  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]