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Showing NP-Card for 2,4-dimethyl-hexahydropyrrolo[2,1-d][1,3,5]dithiazine (NP0209827)

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Record Information
Version2.0
Created at2022-09-05 07:23:32 UTC
Updated at2022-09-05 07:23:32 UTC
NP-MRD IDNP0209827
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,4-dimethyl-hexahydropyrrolo[2,1-d][1,3,5]dithiazine
DescriptionPyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazine, also known as pyrrolidino[1,2-e]-4H-1,3,5-dithiazine, 2,4-dimethyl, 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. Pyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazine is a very strong basic compound (based on its pKa). Pyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazine is a cooked, meaty, and roasted tasting compound. 2,4-dimethyl-hexahydropyrrolo[2,1-d][1,3,5]dithiazine is found in Sergia lucens. Outside of the human body,.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0209827 (2,4-dimethyl-hexahydropyrrolo[2,1-d][1,3,5]dithiazine)


  Mrv0541 05061306322D          

 11 12  0  0  0  0            999 V2000
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  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 NP0209827 (2,4-dimethyl-hexahydropyrrolo[2,1-d][1,3,5]dithiazine)

     RDKit          3D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.4668   -1.1238   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728   -0.5605    0.2946 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7131    0.9097   -0.5849 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2136    1.3529    0.3674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2124    2.7191   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7486    0.3578    0.2509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377    0.4792   -0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216   -0.8222   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512   -1.7854    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5687   -0.8809    0.8274 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0113   -1.6828    0.5676 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -1.3240   -1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7737   -2.0928   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2828   -0.3845   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7995   -0.1420    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587    1.3986    1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936    3.1358    0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077    2.8101   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    3.3996    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222    1.2978   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235    0.5744   -1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690   -1.2053   -1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4893   -0.6776    0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600   -2.3782    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2421   -2.5115   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571   -0.8635    1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  4  1  0
  4  5  1  0
  4  3  1  0
  3  2  1  0
  6 10  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  1
 10 26  1  1
  9 24  1  0
  9 25  1  0
  8 22  1  0
  8 23  1  0
  7 20  1  0
  7 21  1  0
  4 16  1  1
  5 17  1  0
  5 18  1  0
  5 19  1  0
M  END
Download

3D SDF for NP0209827 (2,4-dimethyl-hexahydropyrrolo[2,1-d][1,3,5]dithiazine)


  Mrv0541 05061306322D          

 11 12  0  0  0  0            999 V2000
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0209827

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1SC2CCCN2C(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NS2/c1-6-9-5-3-4-8(9)11-7(2)10-6/h6-8H,3-5H2,1-2H3

> <INCHI_KEY>
OJEOXDLLIADRBL-UHFFFAOYSA-N

> <FORMULA>
C8H15NS2

> <MOLECULAR_WEIGHT>
189.341

> <EXACT_MASS>
189.064590865

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.95490900972229

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-dimethyl-hexahydropyrrolo[2,1-d][1,3,5]dithiazine

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
1.9333228653333323

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.417589583009394

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
54.3785

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dimethyl-hexahydropyrrolo[2,1-d][1,3,5]dithiazine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0209827 (2,4-dimethyl-hexahydropyrrolo[2,1-d][1,3,5]dithiazine)

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PDB for NP0209827 (2,4-dimethyl-hexahydropyrrolo[2,1-d][1,3,5]dithiazine)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.924   1.777   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.591  -2.843   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.590  -0.533   0.000  0.00  0.00           N+0
HETATM   10  S   UNK     0       6.258  -0.533   0.000  0.00  0.00           S+0
HETATM   11  S   UNK     0       4.924  -2.843   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    4    5                                                       
CONECT    4    3    8                                                       
CONECT    5    3    9                                                       
CONECT    6    1    9   10                                                  
CONECT    7    2   10   11                                                  
CONECT    8    4    9   11                                                  
CONECT    9    5    6    8                                                  
CONECT   10    6    7                                                       
CONECT   11    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END

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3D PDB for NP0209827 (2,4-dimethyl-hexahydropyrrolo[2,1-d][1,3,5]dithiazine)
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SMILES for NP0209827 (2,4-dimethyl-hexahydropyrrolo[2,1-d][1,3,5]dithiazine)
CC1SC2CCCN2C(C)S1
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INCHI for NP0209827 (2,4-dimethyl-hexahydropyrrolo[2,1-d][1,3,5]dithiazine)
InChI=1S/C8H15NS2/c1-6-9-5-3-4-8(9)11-7(2)10-6/h6-8H,3-5H2,1-2H3
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Synonyms
ValueSource
Pyrrolidino[1,2-e]-4H-1,3,5-dithiazine, 2,4-dimethylHMDB
Pyrrolidino[1,2-e]-4H-2,4-dimethyl-1,3,5-dithiazineHMDB
Chemical FormulaC8H15NS2
Average Mass189.3410 Da
Monoisotopic Mass189.06459 Da
IUPAC Name2,4-dimethyl-hexahydropyrrolo[2,1-d][1,3,5]dithiazine
Traditional Name2,4-dimethyl-hexahydropyrrolo[2,1-d][1,3,5]dithiazine
CAS Registry NumberNot Available
SMILES
CC1SC2CCCN2C(C)S1
InChI Identifier
InChI=1S/C8H15NS2/c1-6-9-5-3-4-8(9)11-7(2)10-6/h6-8H,3-5H2,1-2H3
InChI KeyOJEOXDLLIADRBL-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
    • 

  • N-alkylpyrrolidine
    • 

  • Pyrrolidine
    • 

  • Thioacetal
    • 

  • Dialkylthioether
    • 

  • Hemithioaminal
    • 

  • Thioether
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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
logP2.12ALOGPS
logP1.93ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)6.42ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity54.38 m³·mol⁻¹ChemAxon
Polarizability20.95 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032499  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010160  
KNApSAcK IDNot Available
Chemspider ID461075  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound529068  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]