Pyrrolidinecarbodithioic acid
Basic information
- CAS
25769-03-3- Standard SMILES
S=C(S)N1CCCC1- InChIKey
VSWDORGPIHIGNW-UHFFFAOYSA-N- Molecular formula
- C5H9NS2
- Average molar mass
- 147.3 g/mol
- Monoisotopic mass
- 147.01764164
Overview
Pyrrolidine dithiocarbamate is a member of the class of dithiocarbamic acids that is the N-dithiocarboxy derivative of pyrrolidine. It has a role as a geroprotector, an antineoplastic agent, an anticonvulsant, a radical scavenger, a neuroprotective agent and a NF-kappaB inhibitor. It is a member of pyrrolidines and a member of dithiocarbamic acids.
Names & identifiers
- Preferred name
- Pyrrolidinecarbodithioic acid
- IUPAC
- pyrrolidine-1-carbodithioic acid
- English name
- pyrrolidine dithiocarbamic acid
- Molecular formula
- C5H9NS2
- Molecular weight
- 147.26
Names & synonyms
Pyrrolidine dithiocarbamatePyrrolidine dithiocarbamic acid25769-03-31-Pyrrolidinecarbodithioic acidTetramethylenedithiocarbamic acidPyrrolidine-N-carbodithioic acidpyrrolidinecarbodithioic acidCHEBI:78782DTXSID00180437RefChem:930404DTXCID10102928Pyrrolidine-1-carbodithioic acid
Show more names
Teramethylenedithiocarbamic acid
PyrrolidinedithiocarbamateapdcRG3HRQ45HYAmmonium pyrrolidine dithiocarbamate1-Pyrrolidinedithiocarbamic acidNSC298194Pyrrolidine-N-dithiocarbamic acid ammonium salt1-PYRROLIDINEDITHIOCARBOXYLIC ACID
Database identifiers
- CAS
25769-03-3- PubChem CID
- 65351
- DTXSID
DTXSID00180437- ChEMBL
CHEMBL399491- ChEBI
CHEBI:78782- UNII
- RG3HRQ45HY
- Nikkaji
- J227.689E
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 36.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 96.6
Physicochemical properties
- Boiling point
- 199.7 · 199.7±23.0 °C(Predicted)
- Density
- 1.264 · 1.264±0.06 g/cm3(Predicted)
- pka
- 5.42 · 5.42±0.20(Predicted)
- FDA UNII
- 3 HRQ45HY · RG3HRQ45HY
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationNaturally occurring or synthetic substances that inhibit or retard oxidation reactions. They counteract the damaging effects of oxidation in animal tissues.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: A member of the class of dithiocarbamic acids that is the N-dithiocarboxy derivative of pyrrolidine.
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Compound notes
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