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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:41:24 UTC
Update Date2019-07-23 06:26:27 UTC
HMDB IDHMDB0038379
Secondary Accession Numbers
  • HMDB38379
Metabolite Identification
Common Name1-Piperazinecarbodithioic acid
Description1-Piperazinecarbodithioic acid, also known as N-piperazinedithioacarboxylic acid or parvex, belongs to the class of organic compounds known as piperazines. Piperazines are compounds containing a piperazine ring, which is a saturated aliphatic six-member heterocyclic with two nitrogen atoms at positions 1 and 4, as well as four carbon atoms. 1-Piperazinecarbodithioic acid is a very strong basic compound (based on its pKa).
Structure
Data?1563863187
Synonyms
ValueSource
1-PiperazinecarbodithioateGenerator
1-Piperazinedithiocarbamic acidHMDB
N-Piperazinedithioacarboxylic acidHMDB
ParvexHMDB
PHDHMDB
PicadexHMDB
Piperazine - carbon disulfide complexHMDB
Piperazine-1-carbodithioic acidHMDB
Piperazine-1-carbodithioic acid betaineHMDB
Piperazine-1-dithiocarboxylic acidHMDB
Piperazine-carbon disulfide complexHMDB
SafersanHMDB
Piperazine-1-carbodithioateGenerator
Chemical FormulaC5H10N2S2
Average Molecular Weight162.276
Monoisotopic Molecular Weight162.02853971
IUPAC Namepiperazine-1-carbodithioic acid
Traditional Namepicadex
CAS Registry Number99-00-3
SMILES
SC(=S)N1CCNCC1
InChI Identifier
InChI=1S/C5H10N2S2/c8-5(9)7-3-1-6-2-4-7/h6H,1-4H2,(H,8,9)
InChI KeyIDIICHZCEIGXGB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as piperazines. Piperazines are compounds containing a piperazine ring, which is a saturated aliphatic six-member heterocyclic with two nitrogen atoms at positions 1 and 4, as well as four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazinanes
Sub ClassPiperazines
Direct ParentPiperazines
Alternative Parents
Substituents
  • Piperazine
  • Azacycle
  • Secondary amine
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point225 - 227 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.33 g/LALOGPS
logP0.94ALOGPS
logP0.57ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)1.9ChemAxon
pKa (Strongest Basic)7.93ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area15.27 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity46.27 m³·mol⁻¹ChemAxon
Polarizability16.8 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-005l-9200000000-134fdf6f2f59839e2f80Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-3900000000-8eb29280f0a4369694b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ti-8900000000-e163ea5cb78e44b467a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-d23976338608e52442e7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dr-6900000000-6f5233622cd2ed4402c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9200000000-a69a51e3f49e9e625117Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002u-9100000000-dacf4ef8e0366c3d426bSpectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017722
KNApSAcK IDNot Available
Chemspider ID60193
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound66829
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .