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Showing NP-Card for Methylcarbamodithioic acid K salt (NP0338569)

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Record Information
Version2.0
Created at2024-09-11 16:06:15 UTC
Updated at2024-09-11 16:06:16 UTC
NP-MRD IDNP0338569
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethylcarbamodithioic acid K salt
DescriptionMethylcarbamodithioic acid K salt, also known as methyldithiocarbamate or dithiokohlensaeure-methylamid, belongs to the class of organic compounds known as organosulfur compounds. These are organic compounds containing a carbon-sulfur bond. Methylcarbamodithioic acid K salt is an antimicrobial agent used for control of microorganisms in sugar cane and sugar beet mills. Methylcarbamodithioic acid K salt is a moderately acidic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338569 (Methylcarbamodithioic acid K salt)


  Mrv0541 02241221352D          

  5  4  0  0  0  0            999 V2000
    0.1105    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
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3D MOL for NP0338569 (Methylcarbamodithioic acid K salt)

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3D SDF for NP0338569 (Methylcarbamodithioic acid K salt)

  Mrv0541 02241221352D          

  5  4  0  0  0  0            999 V2000
    0.1105    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338569

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC(S)=S

> <INCHI_IDENTIFIER>
InChI=1S/C2H5NS2/c1-3-2(4)5/h1H3,(H2,3,4,5)

> <INCHI_KEY>
HYVVJDQGXFXBRZ-UHFFFAOYSA-N

> <FORMULA>
C2H5NS2

> <MOLECULAR_WEIGHT>
107.198

> <EXACT_MASS>
106.986340545

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
10.664488716650157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl[sulfanyl(carbonothioyl)]amine

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
1.0701687549999999

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.847490173036906

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0461685734102333

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
30.6218

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl[sulfanyl(carbonothioyl)]amine

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338569 (Methylcarbamodithioic acid K salt)
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PDB for NP0338569 (Methylcarbamodithioic acid K salt)
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  S   UNK     0       0.206   0.770   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       1.540  -1.540   0.000  0.00  0.00           S+0
HETATM    4  N   UNK     0       2.874   0.770   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END

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3D PDB for NP0338569 (Methylcarbamodithioic acid K salt)
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SMILES for NP0338569 (Methylcarbamodithioic acid K salt)
CNC(S)=S
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INCHI for NP0338569 (Methylcarbamodithioic acid K salt)
InChI=1S/C2H5NS2/c1-3-2(4)5/h1H3,(H2,3,4,5)
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Synonyms
ValueSource
Dithiokohlensaeure-methylamidChEBI
MethanChEBI
Methyl-dithiocarbamic acidChEBI
Methyl-dithiocarbamidsaeureChEBI
MethyldithiocarbamateChEBI
Methyldithiocarbaminic acidChEBI
N-Methyldithiocarbamic acidChEBI
Methyl-dithiocarbamateGenerator
Methyldithiocarbamic acidGenerator
MethyldithiocarbaminateGenerator
N-MethyldithiocarbamateGenerator
Methylcarbamodithioate K saltGenerator
C2H4NS2.KHMDB
Carbamic acid, methyldithio-, monopotassium saltHMDB
Carbamic acid, N-methyldithio-, potassium saltHMDB
Carbamodithioic acid, methyl-, monopotassium saltHMDB
Metam potassiumHMDB
Metam-potassiumHMDB
Monopotassium methylcarbamodithioateHMDB
Monopotassium methyldithiocarbamateHMDB
Potassium methyldithiocarbamateHMDB
Potassium N-methyldithiocarbamateHMDB
N-Methyl-1-sulfanylmethanimidothioateGenerator
N-Methyl-1-sulphanylmethanimidothioateGenerator
N-Methyl-1-sulphanylmethanimidothioic acidGenerator
Chemical FormulaC2H5NS2
Average Mass107.1980 Da
Monoisotopic Mass106.98634 Da
IUPAC Namemethyl[sulfanyl(carbonothioyl)]amine
Traditional Namemethyl[sulfanyl(carbonothioyl)]amine
CAS Registry NumberNot Available
SMILES
CNC(S)=S
InChI Identifier
InChI=1S/C2H5NS2/c1-3-2(4)5/h1H3,(H2,3,4,5)
InChI KeyHYVVJDQGXFXBRZ-UHFFFAOYSA-N
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 organosulfur compounds. These are organic compounds containing a carbon-sulfur bond.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassNot Available
Sub ClassNot Available
Direct ParentOrganosulfur compounds  
Alternative Parents
Substituents
  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP1.13ALOGPS
logP1.07ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)2.05ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity30.62 m³·mol⁻¹ChemAxon
Polarizability10.66 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039221  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018753  
KNApSAcK IDNot Available
Chemspider ID2273120  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3001858  
PDB IDNot Available
ChEBI ID141319  
Good Scents IDNot Available
References
General ReferencesNot Available