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Showing NP-Card for n-(4-aminobutyl)-3-(methylsulfanyl)prop-2-enimidic acid (NP0285878)

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Record Information
Version2.0
Created at2022-09-09 14:14:10 UTC
Updated at2022-09-09 14:14:10 UTC
NP-MRD IDNP0285878
Secondary Accession NumbersNone
Natural Product Identification
Common Namen-(4-aminobutyl)-3-(methylsulfanyl)prop-2-enimidic acid
DescriptionN-(4-aminobutyl)-3-(methylsulfanyl)prop-2-enimidic acid belongs to the class of organic compounds known as thioenol ethers. Thioenol ethers are compounds containing the enol ether functional group, with the formula R3SCR2=CR1. n-(4-aminobutyl)-3-(methylsulfanyl)prop-2-enimidic acid is found in Aglaia leptantha. N-(4-aminobutyl)-3-(methylsulfanyl)prop-2-enimidic acid is a very strong basic compound (based on its pKa).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0285878 (n-(4-aminobutyl)-3-(methylsulfanyl)prop-2-enimidic acid)


  Mrv1533004231522212D          

 12 11  0  0  0  0            999 V2000
   -1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for NP0285878 (n-(4-aminobutyl)-3-(methylsulfanyl)prop-2-enimidic acid)

     RDKit          3D

 28 27  0  0  0  0  0  0  0  0999 V2000
    6.1345   -1.2637    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -0.0052    1.4693 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191    0.1549    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586    0.3687    1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    0.5107    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3123    0.4226   -0.9771 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225    0.7379    0.9777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2350    0.8850    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319   -0.3673   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475   -0.2943   -1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0151   -0.0654   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2102   -0.0141   -1.1276 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5824   -1.9438    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256   -0.7629    0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6265   -1.9049    1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    0.0843   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120    0.4409    2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    0.8040    2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700    1.7811   -0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0162    1.1642    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584   -0.4975   -1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827   -1.2765    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7609    0.4797   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984   -1.3109   -1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0623   -0.8953    0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9651    0.8820    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0111    0.4398   -0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9989    0.3991   -2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
M  END
Download

3D SDF for NP0285878 (n-(4-aminobutyl)-3-(methylsulfanyl)prop-2-enimidic acid)


  Mrv1533004231522212D          

 12 11  0  0  0  0            999 V2000
   -1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0285878

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSC=CC(=O)NCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N2OS/c1-12-7-4-8(11)10-6-3-2-5-9/h4,7H,2-3,5-6,9H2,1H3,(H,10,11)

> <INCHI_KEY>
QSBPESLWDKAWRZ-UHFFFAOYSA-N

> <FORMULA>
C8H16N2OS

> <MOLECULAR_WEIGHT>
188.29

> <EXACT_MASS>
188.098334317

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.645239111347337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-aminobutyl)-3-(methylsulfanyl)prop-2-enamide

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
-0.03657452499999967

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.19556662772873

> <JCHEM_PKA_STRONGEST_BASIC>
9.904073954116019

> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005

> <JCHEM_REFRACTIVITY>
54.31920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-aminobutyl)-3-(methylsulfanyl)prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0285878 (n-(4-aminobutyl)-3-(methylsulfanyl)prop-2-enimidic acid)

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PDB for NP0285878 (n-(4-aminobutyl)-3-(methylsulfanyl)prop-2-enimidic acid)
HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -2.048   3.437   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      -0.715   2.667   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       0.619   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.286   4.977   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       4.620   2.667   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      11.288   3.437   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0285878 (n-(4-aminobutyl)-3-(methylsulfanyl)prop-2-enimidic acid)
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SMILES for NP0285878 (n-(4-aminobutyl)-3-(methylsulfanyl)prop-2-enimidic acid)
CSC=CC(=O)NCCCCN
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INCHI for NP0285878 (n-(4-aminobutyl)-3-(methylsulfanyl)prop-2-enimidic acid)
InChI=1S/C8H16N2OS/c1-12-7-4-8(11)10-6-3-2-5-9/h4,7H,2-3,5-6,9H2,1H3,(H,10,11)
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View in JSmol
Synonyms
ValueSource
N-(4-Aminobutyl)-3-(methylsulfanyl)prop-2-enimidateGenerator
N-(4-Aminobutyl)-3-(methylsulphanyl)prop-2-enimidateGenerator
N-(4-Aminobutyl)-3-(methylsulphanyl)prop-2-enimidic acidGenerator
Chemical FormulaC8H16N2OS
Average Mass188.2900 Da
Monoisotopic Mass188.09833 Da
IUPAC NameN-(4-aminobutyl)-3-(methylsulfanyl)prop-2-enamide
Traditional NameN-(4-aminobutyl)-3-(methylsulfanyl)prop-2-enamide
CAS Registry NumberNot Available
SMILES
CSC=CC(=O)NCCCCN
InChI Identifier
InChI=1S/C8H16N2OS/c1-12-7-4-8(11)10-6-3-2-5-9/h4,7H,2-3,5-6,9H2,1H3,(H,10,11)
InChI KeyQSBPESLWDKAWRZ-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
Aglaia leptanthaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thioenol ethers. Thioenol ethers are compounds containing the enol ether functional group, with the formula R3SCR2=CR1.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassThioethers  
Sub ClassThioenol ethers  
Direct ParentThioenol ethers  
Alternative Parents
Substituents
  • Thioenolether
    • 

  • Carboximidic acid
    • 

  • Carboximidic acid derivative
    • 

  • Sulfenyl compound
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Amine
    • 

  • Hydrocarbon derivative
    • 

  • Organopnictogen compound
    • 

  • Primary amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen 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
logP0.49ALOGPS
logP-0.037ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)16.2ChemAxon
pKa (Strongest Basic)9.9ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area55.12 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity54.32 m³·mol⁻¹ChemAxon
Polarizability21.65 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
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 LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]