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Showing NP-Card for [Ethylenebis(dithiocarbamato)]manganese (NP0048419)

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Record Information
Version2.0
Created at2022-03-17 20:56:11 UTC
Updated at2022-03-17 20:56:11 UTC
NP-MRD IDNP0048419
Secondary Accession NumbersNone
Natural Product Identification
Common Name[Ethylenebis(dithiocarbamato)]manganese
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048419 ([Ethylenebis(dithiocarbamato)]manganese)


  Mrv0541 02241221122D          

 11  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Mn  0  2  0  0  0  0  0  0  0  0  0  0
    2.1214    0.2062    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -1.0313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    1.0313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227   -0.2062    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  CHG  3   1   2   2  -1  11  -1
M  END
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3D MOL for NP0048419 ([Ethylenebis(dithiocarbamato)]manganese)

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3D SDF for NP0048419 ([Ethylenebis(dithiocarbamato)]manganese)

  Mrv0541 02241221122D          

 11  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Mn  0  2  0  0  0  0  0  0  0  0  0  0
    2.1214    0.2062    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -1.0313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    1.0313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227   -0.2062    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  CHG  3   1   2   2  -1  11  -1
M  END
> <DATABASE_ID>
NP0048419

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Mn++].[S-]C(=S)NCCNC([S-])=S

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2S4.Mn/c7-3(8)5-1-2-6-4(9)10;/h1-2H2,(H2,5,7,8)(H2,6,9,10);/q;+2/p-2

> <INCHI_KEY>
YKSNLCVSTHTHJA-UHFFFAOYSA-L

> <FORMULA>
C4H6MnN2S4

> <MOLECULAR_WEIGHT>
265.302

> <EXACT_MASS>
264.879430598

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.935230702710648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
manganese(2+) ion ({2-[(sulfanidylmethanethioyl)amino]ethyl}carbamothioyl)sulfanide

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
1.9688125666666665

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.3376019688627485

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7354489553978434

> <JCHEM_POLAR_SURFACE_AREA>
24.06

> <JCHEM_REFRACTIVITY>
60.75899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
manganese(2+) ion ({2-[(sulfanidylmethanethioyl)amino]ethyl}carbamothioyl)sulfanide

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0048419 ([Ethylenebis(dithiocarbamato)]manganese)
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PDB for NP0048419 ([Ethylenebis(dithiocarbamato)]manganese)
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 Mn   UNK     0       0.000   0.000   0.000  0.00  0.00          Mn+2
HETATM    2  S   UNK     0       3.960   0.385   0.000  0.00  0.00           S-1
HETATM    3  C   UNK     0       5.294  -0.385   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       5.294  -1.925   0.000  0.00  0.00           S+0
HETATM    5  N   UNK     0       6.627   0.385   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       7.961  -0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.295   0.385   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      10.628  -0.385   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      11.962   0.385   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0      11.962   1.925   0.000  0.00  0.00           S+0
HETATM   11  S   UNK     0      13.296  -0.385   0.000  0.00  0.00           S-1
CONECT    2    3                                                            
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   18    0
END

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3D PDB for NP0048419 ([Ethylenebis(dithiocarbamato)]manganese)
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SMILES for NP0048419 ([Ethylenebis(dithiocarbamato)]manganese)
[Mn++].[S-]C(=S)NCCNC([S-])=S
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INCHI for NP0048419 ([Ethylenebis(dithiocarbamato)]manganese)
InChI=1S/C4H8N2S4.Mn/c7-3(8)5-1-2-6-4(9)10;/h1-2H2,(H2,5,7,8)(H2,6,9,10);/q;+2/p-2
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View in JSmol
Synonyms
ValueSource
Manganese ethane-1,2-diyldicarbamodithioateChEBI
Manganese ethane-1,2-diyldicarbamodithioic acidGenerator
Manganese(2+) ion ({2-[(sulphanidylmethanethioyl)amino]ethyl}carbamothioyl)sulphanideGenerator
Chemical FormulaC4H6MnN2S4
Average Mass265.3020 Da
Monoisotopic Mass264.87943 Da
IUPAC Namemanganese(2+) ion ({2-[(sulfanidylmethanethioyl)amino]ethyl}carbamothioyl)sulfanide
Traditional Namemanganese(2+) ion ({2-[(sulfanidylmethanethioyl)amino]ethyl}carbamothioyl)sulfanide
CAS Registry Number12427-38-2
SMILES
[Mn++].[S-]C(=S)NCCNC([S-])=S
InChI Identifier
InChI=1S/C4H8N2S4.Mn/c7-3(8)5-1-2-6-4(9)10;/h1-2H2,(H2,5,7,8)(H2,6,9,10);/q;+2/p-2
InChI KeyYKSNLCVSTHTHJA-UHFFFAOYSA-L
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Solanum lycopersicumFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Solanum tuberosumFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ethylene bisdithiocarbamates. These are dithiocarbamic acids (or derivatives) resulting from the formal addition of  a molecule of carbon disulfide to each amino group of ethylenediamine. In addition, compounds containing a 1,2-ethanediyl carbamodithioate moiety are also members of this class.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassDithiocarbamic acids and derivatives  
Sub ClassDithiocarbamic acid esters  
Direct ParentEthylene bisdithiocarbamates  
Alternative Parents
Substituents
  • Ethylene bisdithiocarbamate
    • 

  • Metallobisdithiocarbamate
    • 

  • Organic transition metal salt
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Organosulfur compound
    • 

  • Organonitrogen compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP1.06ALOGPS
logP1.97ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)1.74ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area24.06 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity60.76 m³·mol⁻¹ChemAxon
Polarizability20.94 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 IDFDB014836  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25553  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available