({1-[(sulfanidylmethanethioyl)amino]propan-2-yl}carbamothioyl)sulfanide (CHEM045651)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:33:20 UTC
Update Date2016-11-09 01:23:23 UTC
Accession NumberCHEM045651
Identification
Common Name({1-[(sulfanidylmethanethioyl)amino]propan-2-yl}carbamothioyl)sulfanide
ClassSmall Molecule
DescriptionA member of the class of dithiocarbamate anions resulting from the deprotonation of both of the dithiocarbamic acid moieties of propylene 1,2-bis(dithiocarbamic acid). The major species at pH 7.3.
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Propylene 1,2-bis(dithiocarbamic acid)Generator
[({2-[(disulphanylmethylidene)amino]propyl}imino)(sulphanidyl)methyl]sulphanideGenerator
Chemical FormulaC5H8N2S4
Average Molecular Mass224.370 g/mol
Monoisotopic Mass223.958 g/mol
CAS Registry NumberNot Available
IUPAC Name[({2-[(disulfanylmethylidene)amino]propyl}imino)(sulfanidyl)methyl]sulfanide
Traditional Name[({2-[(disulfanylmethylidene)amino]propyl}imino)(sulfanidyl)methyl]sulfanide
SMILESCC(CN=C([S-])[S-])N=C(S)S
InChI IdentifierInChI=1S/C5H10N2S4/c1-3(7-5(10)11)2-6-4(8)9/h3H,2H2,1H3,(H2,6,8,9)(H2,7,10,11)/p-2
InChI KeyIJIHYLHFNAWUGR-UHFFFAOYSA-L
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
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP0.92ALOGPS
logP2.55ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)-4.5ChemAxon
pKa (Strongest Basic)12.37ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area24.72 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity62.49 m³·mol⁻¹ChemAxon
Polarizability22.19 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID84295
PubChem Compound ID21584628
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available