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Showing NP-Card for Diammonium sulfide (NP0338152)

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Record Information
Version2.0
Created at2024-09-11 14:03:46 UTC
Updated at2024-09-11 14:03:46 UTC
NP-MRD IDNP0338152
Secondary Accession NumbersNone
Natural Product Identification
Common NameDiammonium sulfide
DescriptionDiammonium sulfide belongs to the class of inorganic compounds known as homogeneous other non-metal compounds. These are inorganic non-metallic compounds in which the largest atom belongs to the class of 'other non-metals'. Diammonium sulfide is a very strong basic compound (based on its pKa). Diammonium sulfide is a boiled egg, hard yolk, and sulfurous tasting compound. Outside of the human body, Diammonium sulfide has been detected, but not quantified in, cereals and cereal products and herbs and spices. This could make diammonium sulfide a potential biomarker for the consumption of these foods. On Earth the compound is encountered mainly as a solution, not as the solid, but NH4SH ice is believed to be a substantial component of the cloud decks of the gas-giant planets Jupiter and Saturn, with sulfur produced by its photolysis responsible for the color of some of those planets' clouds. Also, due to its offensive smell, it is the active ingredient in a variety of pranks including the common stink bomb. Solutions of ammonium hydrosulfide can be prepared by passing hydrogen sulfide gas through concentrated ammonia solution. It can be used as a selective reducing agent (cf 2,4-Dinitrochlorobenzene), where there are two nitro groups only one of them is selectively reduced. When this species is cooled to 0 °C and treated with additional hydrogen sulfide, one obtains (NH4)2S·12NH4HS. An ice-cold solution of this substance kept at 0 °C and having hydrogen sulfide continually passed through it gives the hydrosulfide. This conversion illustrates the ease of the following equilibrium:(NH4)SH⇌ NH3 + H2SAmmonia and hydrogen sulfide each have a powerful and unpleasant smell. Ammonium hydrosulfide is the chemical compound with the formula (NH4)HS.It is the salt derived from the ammonium cation and the hydrosulfide anion.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338152 (Diammonium sulfide)


  Mrv0541 02241219552D          

  3  0  0  0  0  0            999 V2000
  -16.3217  -57.4058    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   98.4898   -8.1294    0.0000 S   0  6  0  0  0  0  0  0  0  0  0  0
  -98.4898   57.4058    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
M  CHG  3   1   1   2  -2   3   1
M  END
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3D MOL for NP0338152 (Diammonium sulfide)

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3D SDF for NP0338152 (Diammonium sulfide)

  Mrv0541 02241219552D          

  3  0  0  0  0  0            999 V2000
  -16.3217  -57.4058    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   98.4898   -8.1294    0.0000 S   0  6  0  0  0  0  0  0  0  0  0  0
  -98.4898   57.4058    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
M  CHG  3   1   1   2  -2   3   1
M  END
> <DATABASE_ID>
NP0338152

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[NH4+].[NH4+].[S--]

> <INCHI_IDENTIFIER>
InChI=1S/2H3N.S/h2*1H3;/q;;-2/p+2

> <INCHI_KEY>
UYJXRRSPUVSSMN-UHFFFAOYSA-P

> <FORMULA>
H8N2S

> <MOLECULAR_WEIGHT>
68.142

> <EXACT_MASS>
68.040818956

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
2.380178155685953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diammonium sulfanediide

> <JCHEM_LOGP>
-0.9779999999999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.861981369487705

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
16.3149

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
diammonium sulfanediide

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338152 (Diammonium sulfide)
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PDB for NP0338152 (Diammonium sulfide)
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  N   UNK     0     -30.467-107.157   0.000  0.00  0.00           N+1
HETATM    2  S   UNK     0     183.848 -15.175   0.000  0.00  0.00           S-2
HETATM    3  N   UNK     0    -183.848 107.157   0.000  0.00  0.00           N+1
MASTER        0    0    0    0    0    0    0    0    3    0    0    0
END

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3D PDB for NP0338152 (Diammonium sulfide)
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SMILES for NP0338152 (Diammonium sulfide)
[NH4+].[NH4+].[S--]
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INCHI for NP0338152 (Diammonium sulfide)
InChI=1S/2H3N.S/h2*1H3;/q;;-2/p+2
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Synonyms
ValueSource
Diammonium sulphideGenerator
Chemical FormulaH8N2S
Average Mass68.1420 Da
Monoisotopic Mass68.04082 Da
IUPAC Namediammonium sulfanediide
Traditional Namediammonium sulfanediide
CAS Registry NumberNot Available
SMILES
[NH4+].[NH4+].[S--]
InChI Identifier
InChI=1S/2H3N.S/h2*1H3;/q;;-2/p+2
InChI KeyUYJXRRSPUVSSMN-UHFFFAOYSA-P
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 inorganic compounds known as homogeneous other non-metal compounds. These are inorganic non-metallic compounds in which the largest atom belongs to the class of 'other non-metals'.
KingdomInorganic compounds  
Super ClassHomogeneous non-metal compounds  
ClassHomogeneous other non-metal compounds  
Sub ClassNot Available
Direct ParentHomogeneous other non-metal compounds  
Alternative Parents
Substituents
  • Homogeneous other non metal
    • 

  • Inorganic salt
Molecular FrameworkNot Available
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
logP-0.98ChemAxon
pKa (Strongest Basic)8.86ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity16.31 m³·mol⁻¹ChemAxon
Polarizability2.38 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0034833  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013397  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAmmonium hydrosulfide  
METLIN IDNot Available
PubChem Compound25519  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available