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Showing NP-Card for 2-Amino-5-ethyl-1,3,4-thiadiazole (NP0002643)

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Record Information
Version1.0
Created at2020-11-23 18:25:55 UTC
Updated at2021-08-12 19:51:44 UTC
NP-MRD IDNP0002643
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Amino-5-ethyl-1,3,4-thiadiazole
Provided ByBMRBBMRB logo
Description It was first documented in 2001 (PMID: 11600785). Based on a literature review very few articles have been published on 2-amino-5-ethyl-1,3,4-thiadiazole (PMID: 17984079).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002643 (2-Amino-5-ethyl-1,3,4-thiadiazole)


     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.0218   -0.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583    0.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948    0.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994    1.7507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929    1.6112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218    0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991   -0.4465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0315   -0.6173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3506    1.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929   -1.7478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4853   -0.6131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -1.4189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871    1.5081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9023    0.4492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731   -1.9364    0.0000 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
  6  7  1  0
  6  8  1  0
  8  3  1  0
  1  9  1  6
  1 10  1  0
  1 11  1  0
  2 12  1  1
  2 13  1  0
  7 14  1  0
  7 15  1  0
M  END
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3D MOL for NP0002643 (2-Amino-5-ethyl-1,3,4-thiadiazole)

NP0002643
     RDKit          3D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.4910    0.8041    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257   -0.4475   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634   -0.4164   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481   -0.8779    0.9993 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5018   -0.7720    1.1142 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -0.1967    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257    0.0056    0.1089 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664    0.1974   -0.9698 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8713    1.6624   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6404    0.7837    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5017    0.9042   -0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971   -0.4134   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813   -1.3778   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2403   -0.6920   -0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0819    0.8363    0.5371 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
  6  7  1  0
  6  8  1  0
  8  3  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  7 14  1  0
  7 15  1  0
M  END
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3D SDF for NP0002643 (2-Amino-5-ethyl-1,3,4-thiadiazole)


     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.0218   -0.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583    0.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948    0.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994    1.7507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929    1.6112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218    0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991   -0.4465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0315   -0.6173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3506    1.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929   -1.7478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4853   -0.6131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -1.4189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871    1.5081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9023    0.4492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731   -1.9364    0.0000 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
  6  7  1  0
  6  8  1  0
  8  3  1  0
  1  9  1  6
  1 10  1  0
  1 11  1  0
  2 12  1  1
  2 13  1  0
  7 14  1  0
  7 15  1  0
M  END
> <DATABASE_ID>
NP0002643

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N([H])C1=NN=C(S1)C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C4H7N3S/c1-2-3-6-7-4(5)8-3/h2H2,1H3,(H2,5,7)

> <INCHI_KEY>
QXTRPGAMVIONMK-UHFFFAOYSA-N

> <FORMULA>
C4H7N3S

> <MOLECULAR_WEIGHT>
129.18

> <EXACT_MASS>
129.036068411

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.719374614832745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-ethyl-1,3,4-thiadiazol-2-amine

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.42721652766666657

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.068177663040867

> <JCHEM_PKA_STRONGEST_BASIC>
1.257273933086182

> <JCHEM_POLAR_SURFACE_AREA>
51.8

> <JCHEM_REFRACTIVITY>
34.6305

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethyl-1,3,4-thiadiazol-2-amine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0002643 (2-Amino-5-ethyl-1,3,4-thiadiazole)

NP0002643
     RDKit          3D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.4910    0.8041    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257   -0.4475   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634   -0.4164   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481   -0.8779    0.9993 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5018   -0.7720    1.1142 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -0.1967    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257    0.0056    0.1089 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664    0.1974   -0.9698 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8713    1.6624   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6404    0.7837    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5017    0.9042   -0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971   -0.4134   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813   -1.3778   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2403   -0.6920   -0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0819    0.8363    0.5371 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
  6  7  1  0
  6  8  1  0
  8  3  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  7 14  1  0
  7 15  1  0
M  END
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PDB for NP0002643 (2-Amino-5-ethyl-1,3,4-thiadiazole)

HEADER    PROTEIN                                 12-NOV-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 26444                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-NOV-20         0                                  
HETATM    1  C   UNK     0      -1.040  -2.031  -1.016  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.759  -1.563   0.427  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.005  -0.302   0.450  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.889   1.869   0.343  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.168   3.141   0.230  0.00  0.00           N+0
HETATM    6  N   UNK     0       1.337  -0.258   0.615  0.00  0.00           N+0
HETATM    7  N   UNK     0       1.825   0.935   0.556  0.00  0.00           N+0
HETATM    8  S   UNK     0      -0.723   1.254   0.229  0.00  0.00           S+0
HETATM    9  H   UNK     0      -1.637  -1.295  -1.558  0.00  0.00           H+0
HETATM   10  H   UNK     0      -0.106  -2.190  -1.559  0.00  0.00           H+0
HETATM   11  H   UNK     0      -1.591  -2.973  -1.006  0.00  0.00           H+0
HETATM   12  H   UNK     0      -0.202  -2.346   0.947  0.00  0.00           H+0
HETATM   13  H   UNK     0      -1.702  -1.435   0.965  0.00  0.00           H+0
HETATM   14  H   UNK     0       2.049   3.438   0.328  0.00  0.00           H+0
HETATM   15  H   UNK     0       0.487   3.756   0.048  0.00  0.00           H+0
CONECT    1    2    9   10   11                                             
CONECT    2    1    3   12   13                                             
CONECT    3    2    6    8                                                  
CONECT    4    5    7    8                                                  
CONECT    5    4   14   15                                                  
CONECT    6    3    7                                                       
CONECT    7    4    6                                                       
CONECT    8    3    4                                                       
CONECT    9    1                                                            
CONECT   10    1                                                            
CONECT   11    1                                                            
CONECT   12    2                                                            
CONECT   13    2                                                            
CONECT   14    5                                                            
CONECT   15    5                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for NP0002643 (2-Amino-5-ethyl-1,3,4-thiadiazole)

COMPND    NP0002643
HETATM    1  C1  UNL     1      -2.491   0.804   0.115  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.826  -0.447  -0.405  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.363  -0.416  -0.086  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.248  -0.878   0.999  1.00  0.00           N  
HETATM    5  N2  UNL     1       1.502  -0.772   1.114  1.00  0.00           N  
HETATM    6  C4  UNL     1       2.208  -0.197   0.145  1.00  0.00           C  
HETATM    7  N3  UNL     1       3.626   0.006   0.109  1.00  0.00           N  
HETATM    8  S1  UNL     1       0.966   0.197  -0.970  1.00  0.00           S  
HETATM    9  H1  UNL     1      -1.871   1.662  -0.175  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.640   0.784   1.218  1.00  0.00           H  
HETATM   11  H3  UNL     1      -3.502   0.904  -0.331  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.897  -0.413  -1.510  1.00  0.00           H  
HETATM   13  H5  UNL     1      -2.281  -1.378  -0.003  1.00  0.00           H  
HETATM   14  H6  UNL     1       4.240  -0.692  -0.358  1.00  0.00           H  
HETATM   15  H7  UNL     1       4.082   0.836   0.537  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4    4    8
CONECT    4    5
CONECT    5    6    6
CONECT    6    7    8
CONECT    7   14   15
END
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SMILES for NP0002643 (2-Amino-5-ethyl-1,3,4-thiadiazole)

[H]N([H])C1=NN=C(S1)C([H])([H])C([H])([H])[H]
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INCHI for NP0002643 (2-Amino-5-ethyl-1,3,4-thiadiazole)

InChI=1S/C4H7N3S/c1-2-3-6-7-4(5)8-3/h2H2,1H3,(H2,5,7)
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View in JSmol
SynonymsNot Available
Chemical FormulaC4H7N3S
Average Mass129.1800 Da
Monoisotopic Mass129.03607 Da
IUPAC Name5-ethyl-1,3,4-thiadiazol-2-amine
Traditional Name5-ethyl-1,3,4-thiadiazol-2-amine
CAS Registry NumberNot Available
SMILES
[H]N([H])C1=NN=C(S1)C([H])([H])C([H])([H])[H]
InChI Identifier
InChI=1S/C4H7N3S/c1-2-3-6-7-4(5)8-3/h2H2,1H3,(H2,5,7)
InChI KeyQXTRPGAMVIONMK-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
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
logP0.53ALOGPS
logP0.43ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)15.07ChemAxon
pKa (Strongest Basic)1.26ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area51.8 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.63 m³·mol⁻¹ChemAxon
Polarizability12.72 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID24633
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID86540
Good Scents IDNot Available
References
General References
  1. Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
  2. Lynch DE: 2-Amino-5-methyl-1,3,4-thiadiazole and 2-amino-5-ethyl-1,3,4-thiadiazole. Acta Crystallogr C. 2001 Oct;57(Pt 10):1201-3. doi: 10.1107/s0108270101011817. Epub 2001 Oct 12. [PubMed:11600785 ]