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Showing NP-Card for 4,6-dimethyl-5,6-dihydro-4h-1,3-oxazine-2-thiol (NP0250132)

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Record Information
Version2.0
Created at2022-09-07 12:53:09 UTC
Updated at2022-09-07 12:53:09 UTC
NP-MRD IDNP0250132
Secondary Accession NumbersNone
Natural Product Identification
Common Name4,6-dimethyl-5,6-dihydro-4h-1,3-oxazine-2-thiol
Description4,6-Dimethyl-5,6-dihydro-4H-1,3-oxazine-2-thiol belongs to the class of organic compounds known as 1,3-oxazinanes. 1,3-Oxazinanes are compounds contain an oxazinane ring with the nitrogen atom and the oxygen atom at positions 1 and 3, respectively. 4,6-dimethyl-5,6-dihydro-4h-1,3-oxazine-2-thiol is found in Thulinella chrysantha. Based on a literature review very few articles have been published on 4,6-dimethyl-5,6-dihydro-4H-1,3-oxazine-2-thiol.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0250132 (4,6-dimethyl-5,6-dihydro-4h-1,3-oxazine-2-thiol)


  Mrv1652309072214532D          

  9  9  0  0  0  0            999 V2000
    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 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
    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 O   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 S   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  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
M  END
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3D MOL for NP0250132 (4,6-dimethyl-5,6-dihydro-4h-1,3-oxazine-2-thiol)

     RDKit          3D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.1806   -0.2919    0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    0.2912   -0.3997 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3534   -0.7853   -0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054   -0.5404   -0.6882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5692   -1.2245    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634    0.8014   -0.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486    1.6636    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3224    3.1081    0.8909 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    1.4150    0.1818 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508    0.4456    1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997   -1.1707    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -0.5807    0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870    0.6784   -1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072   -0.9373   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6284   -1.7765   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380   -0.9724   -1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6862   -1.0679    0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1097   -0.7782    1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160   -2.3023    0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6518    4.0246   -0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  2  9  1  0
  9  7  2  0
  7  8  1  0
  7  6  1  0
  6  4  1  0
  5 17  1  0
  5 18  1  0
  5 19  1  0
  4 16  1  6
  3 14  1  0
  3 15  1  0
  2 13  1  6
  1 10  1  0
  1 11  1  0
  1 12  1  0
  8 20  1  0
M  END
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3D SDF for NP0250132 (4,6-dimethyl-5,6-dihydro-4h-1,3-oxazine-2-thiol)


  Mrv1652309072214532D          

  9  9  0  0  0  0            999 V2000
    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 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
    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 O   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 S   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  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0250132

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC(C)N=C(S)O1

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NOS/c1-4-3-5(2)8-6(9)7-4/h4-5H,3H2,1-2H3,(H,7,9)

> <INCHI_KEY>
USYWBVZOBCQVOG-UHFFFAOYSA-N

> <FORMULA>
C6H11NOS

> <MOLECULAR_WEIGHT>
145.22

> <EXACT_MASS>
145.056135152

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.796381786404254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,6-dimethyl-5,6-dihydro-4H-1,3-oxazine-2-thiol

> <JCHEM_LOGP>
1.8343155320000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.823094582198945

> <JCHEM_PKA_STRONGEST_BASIC>
3.7089612748422294

> <JCHEM_POLAR_SURFACE_AREA>
21.59

> <JCHEM_REFRACTIVITY>
39.637800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4,6-dimethyl-5,6-dihydro-4H-1,3-oxazine-2-thiol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0250132 (4,6-dimethyl-5,6-dihydro-4h-1,3-oxazine-2-thiol)

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PDB for NP0250132 (4,6-dimethyl-5,6-dihydro-4h-1,3-oxazine-2-thiol)
HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334   3.850   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      -1.334  -0.770   0.000  0.00  0.00           S+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    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    2                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0250132 (4,6-dimethyl-5,6-dihydro-4h-1,3-oxazine-2-thiol)
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SMILES for NP0250132 (4,6-dimethyl-5,6-dihydro-4h-1,3-oxazine-2-thiol)
CC1CC(C)N=C(S)O1
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INCHI for NP0250132 (4,6-dimethyl-5,6-dihydro-4h-1,3-oxazine-2-thiol)
InChI=1S/C6H11NOS/c1-4-3-5(2)8-6(9)7-4/h4-5H,3H2,1-2H3,(H,7,9)
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H11NOS
Average Mass145.2200 Da
Monoisotopic Mass145.05614 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC1CC(C)N=C(S)O1
InChI Identifier
InChI=1S/C6H11NOS/c1-4-3-5(2)8-6(9)7-4/h4-5H,3H2,1-2H3,(H,7,9)
InChI KeyUSYWBVZOBCQVOG-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
Thulinella chrysanthaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,3-oxazinanes. 1,3-Oxazinanes are compounds contain an oxazinane ring with the nitrogen atom and the oxygen atom at positions 1  and 3, respectively.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassOxazinanes  
Sub Class1,3-oxazinanes  
Direct Parent1,3-oxazinanes  
Alternative Parents
Substituents
  • 1,3-oxazinane
    • 

  • Thiocarbamic acid ester
    • 

  • Thiocarbamic acid derivative
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4522953  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound589180  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]