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Showing NP-Card for Disodium cyanodithioimidocarbamate (NP0338374)

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Record Information
Version2.0
Created at2024-09-11 15:07:58 UTC
Updated at2024-09-11 15:07:58 UTC
NP-MRD IDNP0338374
Secondary Accession NumbersNone
Natural Product Identification
Common NameDisodium cyanodithioimidocarbamate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338374 (Disodium cyanodithioimidocarbamate)


  Mrv0541 02241220432D          

  8  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.0018    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.8937   -2.3645    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    0.4812   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8938   -3.7934    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3438   -3.0789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
M  CHG  4   1   1   2   1   3  -1   5  -1
M  END
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3D MOL for NP0338374 (Disodium cyanodithioimidocarbamate)

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3D SDF for NP0338374 (Disodium cyanodithioimidocarbamate)

  Mrv0541 02241220432D          

  8  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.0018    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.8937   -2.3645    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    0.4812   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8938   -3.7934    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3438   -3.0789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
M  CHG  4   1   1   2   1   3  -1   5  -1
M  END
> <DATABASE_ID>
NP0338374

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].[Na+].[S-]C([S-])=NC#N

> <INCHI_IDENTIFIER>
InChI=1S/C2H2N2S2.2Na/c3-1-4-2(5)6;;/h(H2,4,5,6);;/q;2*+1/p-2

> <INCHI_KEY>
AZDIXEXNLJMBJO-UHFFFAOYSA-L

> <FORMULA>
C2N2Na2S2

> <MOLECULAR_WEIGHT>
162.144

> <EXACT_MASS>
161.92982874

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.910142783372077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium [(cyanoimino)(sulfanidyl)methyl]sulfanide

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
1.4939341466666665

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.9491647323709005

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7368353469779465

> <JCHEM_PKA_STRONGEST_BASIC>
-4.00957346046287

> <JCHEM_POLAR_SURFACE_AREA>
36.15

> <JCHEM_REFRACTIVITY>
31.7229

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium [(cyanoimino)(sulfanidyl)methyl]sulfanide

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338374 (Disodium cyanodithioimidocarbamate)
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PDB for NP0338374 (Disodium cyanodithioimidocarbamate)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Na   UNK     0       0.000   0.000   0.000  0.00  0.00          Na+1
HETATM    2 Na   UNK     0       1.870   0.000   0.000  0.00  0.00          Na+1
HETATM    3  S   UNK     0       1.668  -4.414   0.000  0.00  0.00           S-1
HETATM    4  C   UNK     0       0.898  -5.747   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       1.668  -7.081   0.000  0.00  0.00           S-1
HETATM    6  N   UNK     0      -0.642  -5.747   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.412  -4.414   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -2.182  -3.080   0.000  0.00  0.00           N+0
CONECT    3    4                                                            
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   10    0
END

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3D PDB for NP0338374 (Disodium cyanodithioimidocarbamate)
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SMILES for NP0338374 (Disodium cyanodithioimidocarbamate)
[Na+].[Na+].[S-]C([S-])=NC#N
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INCHI for NP0338374 (Disodium cyanodithioimidocarbamate)
InChI=1S/C2H2N2S2.2Na/c3-1-4-2(5)6;;/h(H2,4,5,6);;/q;2*+1/p-2
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Synonyms
ValueSource
Disodium cyanodithioimidocarbamic acidGenerator
Chemical FormulaC2N2Na2S2
Average Mass162.1440 Da
Monoisotopic Mass161.92983 Da
IUPAC Namedisodium [(cyanoimino)(sulfanidyl)methyl]sulfanide
Traditional Namedisodium [(cyanoimino)(sulfanidyl)methyl]sulfanide
CAS Registry NumberNot Available
SMILES
[Na+].[Na+].[S-]C([S-])=NC#N
InChI Identifier
InChI=1S/C2H2N2S2.2Na/c3-1-4-2(5)6;;/h(H2,4,5,6);;/q;2*+1/p-2
InChI KeyAZDIXEXNLJMBJO-UHFFFAOYSA-L
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic alkali metal salts. These are organic salts of an alkali metal. The alkali metal atom is usually in its ionic form.
KingdomOrganic compounds  
Super ClassOrganic salts  
ClassOrganic metal salts  
Sub ClassOrganic alkali metal salts  
Direct ParentOrganic alkali metal salts  
Alternative Parents
Substituents
  • Organic alkali metal salt
    • 

  • Organic 1,3-dipolar compound
    • 

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

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic sodium salt
    • 

  • Organic zwitterion
    • 

  • Organosulfur compound
    • 

  • Organonitrogen compound
    • 

  • Imine
    • 

  • 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
logP0.75ALOGPS
logP1.49ChemAxon
logS-0.9ALOGPS
pKa (Strongest Acidic)0.74ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area36.15 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.72 m³·mol⁻¹ChemAxon
Polarizability9.91 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017283  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61088  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available