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Showing NP-Card for Thialdine (NP0337126)

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Record Information
Version2.0
Created at2024-09-11 09:25:18 UTC
Updated at2024-09-11 09:25:19 UTC
NP-MRD IDNP0337126
Secondary Accession NumbersNone
Natural Product Identification
Common NameThialdine
Description It was first documented in 2022 (PMID: 35206782). Based on a literature review very few articles have been published on Thialdine.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337126 (Thialdine)


  Mrv2104 05262311572D          

  9  9  0  0  0  0            999 V2000
    1.4030   -1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -0.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -1.2022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -0.0008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030   -1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -0.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -0.0008    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
  2  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for NP0337126 (Thialdine)

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3D SDF for NP0337126 (Thialdine)

  Mrv2104 05262311572D          

  9  9  0  0  0  0            999 V2000
    1.4030   -1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -0.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -1.2022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -0.0008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030   -1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -0.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -0.0008    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
  2  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337126

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1NC(C)SC(C)S1

> <INCHI_IDENTIFIER>
InChI=1/C6H13NS2/c1-4-7-5(2)9-6(3)8-4/h4-7H,1-3H3

> <INCHI_KEY>
FBMVFHKKLDGLJA-UHFFFAOYNA-N

> <FORMULA>
C6H13NS2

> <MOLECULAR_WEIGHT>
163.3

> <EXACT_MASS>
163.048941771

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
18.218218237298892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
1.3869346830000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.873199144015221

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
46.346599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
thialdine

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337126 (Thialdine)
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PDB for NP0337126 (Thialdine)
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       2.619  -2.244   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.272  -1.496   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.074  -2.244   0.000  0.00  0.00           N+0
HETATM    4  S   UNK     0       1.272  -0.001   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0      -0.074   0.747   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.074   2.244   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.619  -2.244   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.272  -1.496   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0      -1.272  -0.001   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2    8                                                       
CONECT    4    2    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    3    7    9                                                  
CONECT    9    5    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0337126 (Thialdine)
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SMILES for NP0337126 (Thialdine)
CC1NC(C)SC(C)S1
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INCHI for NP0337126 (Thialdine)
InChI=1/C6H13NS2/c1-4-7-5(2)9-6(3)8-4/h4-7H,1-3H3
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SynonymsNot Available
Chemical FormulaC6H13NS2
Average Mass163.3000 Da
Monoisotopic Mass163.04894 Da
IUPAC Name2,4,6-trimethyl-1,3,5-dithiazinane
Traditional Namethialdine
CAS Registry NumberNot Available
SMILES
CC1NC(C)SC(C)S1
InChI Identifier
InChI=1/C6H13NS2/c1-4-7-5(2)9-6(3)8-4/h4-7H,1-3H3
InChI KeyFBMVFHKKLDGLJA-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
logP1.39ChemAxon
pKa (Strongest Basic)5.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity46.35 m³·mol⁻¹ChemAxon
Polarizability18.22 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 LinkThialdine  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Tsikolia M, Tabanca N, Kline DL, Demirci B, Yang L, Linthicum KJ, Bloomquist JR, Bernier UR: Studies on the Volatiles Composition of Stored Sheep Wool, and Attractancy toward Aedes aegypti Mosquitoes. Insects. 2022 Feb 18;13(2):208. doi: 10.3390/insects13020208. [PubMed:35206782  ]