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Showing NP-Card for Sodium dimethyldithiocarbamate (NP0337973)

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Record Information
Version2.0
Created at2024-09-11 13:16:44 UTC
Updated at2024-09-11 13:16:45 UTC
NP-MRD IDNP0337973
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium dimethyldithiocarbamate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337973 (Sodium dimethyldithiocarbamate)


  Mrv0541 02241219162D          

  7  6  0  0  0  0            999 V2000
   -1.5019   -0.3748    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002   -0.3748    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1507    0.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1507    0.7506    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019   -0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260   -0.3748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    0.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
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3D MOL for NP0337973 (Sodium dimethyldithiocarbamate)

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3D SDF for NP0337973 (Sodium dimethyldithiocarbamate)

  Mrv0541 02241219162D          

  7  6  0  0  0  0            999 V2000
   -1.5019   -0.3748    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002   -0.3748    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1507    0.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1507    0.7506    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019   -0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260   -0.3748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    0.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337973

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(C)C(=S)S[Na]

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NS2.Na/c1-4(2)3(5)6;/h1-2H3,(H,5,6);/q;+1/p-1

> <INCHI_KEY>
VMSRVIHUFHQIAL-UHFFFAOYSA-M

> <FORMULA>
C3H6NNaS2

> <MOLECULAR_WEIGHT>
143.206

> <EXACT_MASS>
142.983935252

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.015206184950708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,N-dimethyl(sodiosulfanyl)carbothioamide

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
-0.2574000000000001

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
34.6204

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-dimethylsodiosulfanylcarbothioamide

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337973 (Sodium dimethyldithiocarbamate)
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PDB for NP0337973 (Sodium dimethyldithiocarbamate)
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      -2.804  -0.700   0.000  0.00  0.00          Na+0
HETATM    2  S   UNK     0      -1.120  -0.700   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       0.281   0.139   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       0.281   1.401   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0       2.804  -1.401   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.542  -0.700   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.242   0.701   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3                                                            
CONECT    5    6                                                            
CONECT    6    3    5    7                                                  
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0337973 (Sodium dimethyldithiocarbamate)
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SMILES for NP0337973 (Sodium dimethyldithiocarbamate)
CN(C)C(=S)S[Na]
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INCHI for NP0337973 (Sodium dimethyldithiocarbamate)
InChI=1S/C3H7NS2.Na/c1-4(2)3(5)6;/h1-2H3,(H,5,6);/q;+1/p-1
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Synonyms
ValueSource
Sodium dimethyldithiocarbamic acidGenerator
Sodium dimethyldithiocarbamateChEMBL
Sodium dimethylcarbamodithioic acidGenerator
Chemical FormulaC3H6NNaS2
Average Mass143.2060 Da
Monoisotopic Mass142.98394 Da
IUPAC NameN,N-dimethyl(sodiosulfanyl)carbothioamide
Traditional NameN,N-dimethylsodiosulfanylcarbothioamide
CAS Registry NumberNot Available
SMILES
CN(C)C(=S)S[Na]
InChI Identifier
InChI=1S/C3H7NS2.Na/c1-4(2)3(5)6;/h1-2H3,(H,5,6);/q;+1/p-1
InChI KeyVMSRVIHUFHQIAL-UHFFFAOYSA-M
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 nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic sodium salt
    • 

  • Organosulfur compound
    • 

  • 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
logP0.63ALOGPS
logP-0.26ChemAxon
logS-1.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.62 m³·mol⁻¹ChemAxon
Polarizability14.02 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 IDFDB018136  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDimethyldithiocarbamate  
METLIN IDNot Available
PubChem Compound31397  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available