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Showing NP-Card for 2-(methyldisulfanyl)pyrimidine (NP0149066)

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Record Information
Version2.0
Created at2022-09-02 04:54:14 UTC
Updated at2022-09-02 04:54:15 UTC
NP-MRD IDNP0149066
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(methyldisulfanyl)pyrimidine
Description2-(Methyldithio)pyrimidine belongs to the class of organic compounds known as pyrimidines and pyrimidine derivatives. Pyrimidines and pyrimidine derivatives are compounds containing a pyrimidne ring, which is a six-member aromatic heterocycle which consists of two nitrogen atoms (at positions 1 and 3) and four carbon atoms. 2-(methyldisulfanyl)pyrimidine is found in Allium stipitatum. Based on a literature review very few articles have been published on 2-(Methyldithio)pyrimidine.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0149066 (2-(methyldisulfanyl)pyrimidine)


  Mrv1652309022206542D          

  9  9  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 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   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 N   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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
Download

3D MOL for NP0149066 (2-(methyldisulfanyl)pyrimidine)

     RDKit          3D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.5758    0.2374    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5125    1.1120   -1.0021 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129   -0.1860   -1.7070 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522   -0.1355   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947   -0.8974   -0.9905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423   -0.9413   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7564   -0.1310    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778    0.6657    1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474    0.6525    0.4034 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    0.0536    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5258    0.7885    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769   -0.7811   -0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711   -1.5851   -0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6709   -0.1383    1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    1.2859    2.0368 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  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
M  END
Download

3D SDF for NP0149066 (2-(methyldisulfanyl)pyrimidine)


  Mrv1652309022206542D          

  9  9  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 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   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 N   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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0149066

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSSC1=NC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2S2/c1-8-9-5-6-3-2-4-7-5/h2-4H,1H3

> <INCHI_KEY>
NZAUEHNRHSVOMQ-UHFFFAOYSA-N

> <FORMULA>
C5H6N2S2

> <MOLECULAR_WEIGHT>
158.24

> <EXACT_MASS>
157.997240549

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
15.304351831566098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(methyldisulfanyl)pyrimidine

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
1.7172759699999998

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.9457622950373636

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
41.413999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(methyldisulfanyl)pyrimidine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0149066 (2-(methyldisulfanyl)pyrimidine)

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PDB for NP0149066 (2-(methyldisulfanyl)pyrimidine)
HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       0.000   4.620   0.000  0.00  0.00           S+0
HETATM    3  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+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  -0.770   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       0.000   1.540   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0149066 (2-(methyldisulfanyl)pyrimidine)
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SMILES for NP0149066 (2-(methyldisulfanyl)pyrimidine)
CSSC1=NC=CC=N1
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INCHI for NP0149066 (2-(methyldisulfanyl)pyrimidine)
InChI=1S/C5H6N2S2/c1-8-9-5-6-3-2-4-7-5/h2-4H,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC5H6N2S2
Average Mass158.2400 Da
Monoisotopic Mass157.99724 Da
IUPAC Name2-(methyldisulfanyl)pyrimidine
Traditional Name2-(methyldisulfanyl)pyrimidine
CAS Registry NumberNot Available
SMILES
CSSC1=NC=CC=N1
InChI Identifier
InChI=1S/C5H6N2S2/c1-8-9-5-6-3-2-4-7-5/h2-4H,1H3
InChI KeyNZAUEHNRHSVOMQ-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
Allium stipitatumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrimidines and pyrimidine derivatives. Pyrimidines and pyrimidine derivatives are compounds containing a pyrimidne ring, which is a six-member aromatic heterocycle which consists of two nitrogen atoms (at positions 1 and 3) and four carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDiazines  
Sub ClassPyrimidines and pyrimidine derivatives  
Direct ParentPyrimidines and pyrimidine derivatives  
Alternative Parents
Substituents
  • Pyrimidine
    • 

  • Heteroaromatic compound
    • 

  • Organic disulfide
    • 

  • Azacycle
    • 

  • Sulfenyl compound
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic 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
logP1.33ALOGPS
logP1.72ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)0.95ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.41 m³·mol⁻¹ChemAxon
Polarizability15.3 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID15249822  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12278995  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]