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Showing NP-Card for Allyl thiocyanate (NP0084876)

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Record Information
Version2.0
Created at2022-04-29 05:29:54 UTC
Updated at2022-04-29 05:29:54 UTC
NP-MRD IDNP0084876
Secondary Accession NumbersNone
Natural Product Identification
Common NameAllyl thiocyanate
Description3-Thiocyanato-1-propene, also known as allyl thiocyanate or 2-propenyl thiocyanate, 9CI, belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. 3-Thiocyanato-1-propene is possibly neutral. Outside of the human body, 3-Thiocyanato-1-propene has been detected, but not quantified in, brassicas. Allyl thiocyanate is found in Brassica juncea and Eutrema japonicum. This could make 3-thiocyanato-1-propene a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0084876 (Allyl thiocyanate)


  Mrv0541 05061304512D          

  6  5  0  0  0  0            999 V2000
   -1.8414    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  5  4  3  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
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3D MOL for NP0084876 (Allyl thiocyanate)

     RDKit          3D

 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.0688    0.6592   -0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261    0.1695    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282   -0.8059    0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445   -1.2819   -0.3976 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1361    0.1168   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950    1.0303   -1.1009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222    1.3771   -1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396    0.3499   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700    0.5093    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550   -0.4052    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758   -1.7192    1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  3  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  3 11  1  0
M  END
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3D SDF for NP0084876 (Allyl thiocyanate)


  Mrv0541 05061304512D          

  6  5  0  0  0  0            999 V2000
   -1.8414    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  5  4  3  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084876

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C=CCSC#N

> <INCHI_IDENTIFIER>
InChI=1S/C4H5NS/c1-2-3-6-4-5/h2H,1,3H2

> <INCHI_KEY>
IFVYHJRLWCUVBB-UHFFFAOYSA-N

> <FORMULA>
C4H5NS

> <MOLECULAR_WEIGHT>
99.154

> <EXACT_MASS>
99.014269855

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.127413170407383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(prop-2-en-1-ylsulfanyl)carbonitrile

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
1.5202339636666664

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
29.210099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-thiocyanato-propene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0084876 (Allyl thiocyanate)

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PDB for NP0084876 (Allyl thiocyanate)
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      -3.437   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.104   0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.897   1.334   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.231   2.104   0.000  0.00  0.00           N+0
HETATM    6  S   UNK     0       0.564   0.564   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    6                                                       
CONECT    4    5    6                                                       
CONECT    5    4                                                            
CONECT    6    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for NP0084876 (Allyl thiocyanate)
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SMILES for NP0084876 (Allyl thiocyanate)
C=CCSC#N
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INCHI for NP0084876 (Allyl thiocyanate)
InChI=1S/C4H5NS/c1-2-3-6-4-5/h2H,1,3H2
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View in JSmol
Synonyms
ValueSource
2-Propenyl thiocyanate, 9ciHMDB
Allyl thiocyanateHMDB
AllylrhodamideHMDB
AllylrhodanidHMDB
AllylthiocyanateHMDB
Thiocyanic acid, 2-propenyl esterHMDB
Thiocyanic acid, allyl esterHMDB
(Prop-2-en-1-ylsulphanyl)carbonitrileGenerator
Chemical FormulaC4H5NS
Average Mass99.1540 Da
Monoisotopic Mass99.01427 Da
IUPAC Name(prop-2-en-1-ylsulfanyl)carbonitrile
Traditional Name3-thiocyanato-propene
CAS Registry NumberNot Available
SMILES
C=CCSC#N
InChI Identifier
InChI=1S/C4H5NS/c1-2-3-6-4-5/h2H,1,3H2
InChI KeyIFVYHJRLWCUVBB-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Brassica junceaPlant
Eutrema japonicumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassAllyl sulfur compounds  
Sub ClassNot Available
Direct ParentAllyl sulfur compounds  
Alternative Parents
Substituents
  • Allyl sulfur compound
    • 

  • Sulfenyl compound
    • 

  • Thiocyanate
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP1.13ALOGPS
logP1.52ChemAxon
logS-0.92ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.79 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity29.21 m³·mol⁻¹ChemAxon
Polarizability10.13 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0029755  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000959  
KNApSAcK IDNot Available
Chemspider ID21171732  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound69816  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available