sodium N-pyrrolidin-1-ylcarbamodithioate

C5H9N2NaS2 — CID 23713745

IUPACsodium N-pyrrolidin-1-ylcarbamodithioate
SMILESS=C([S-])NN1CCCC1.[Na+]
InChIInChI=1S/C5H10N2S2.Na/c8-5(9)6-7-3-1-2-4-7;/h1-4H2,(H2,6,8,9);/q;+1/p-1
InChIKeyXGKWAKBAJCWBPM-UHFFFAOYSA-M
MW184.26 g/mol
LogP-2.58
Rot. Bonds1

About sodium N-pyrrolidin-1-ylcarbamodithioate

sodium N-pyrrolidin-1-ylcarbamodithioate (PubChem CID 23713745) has the molecular formula C5H9N2NaS2 and a molecular weight of 184.26 g/mol. Its IUPAC name is sodium N-pyrrolidin-1-ylcarbamodithioate.

Molecular Properties

Compound Namesodium N-pyrrolidin-1-ylcarbamodithioate
PubChem CID23713745
Molecular FormulaC5H9N2NaS2
Molecular Weight184.26 g/mol
Exact Mass184.01
IUPAC Namesodium N-pyrrolidin-1-ylcarbamodithioate
SMILESS=C([S-])NN1CCCC1.[Na+]
InChIInChI=1S/C5H10N2S2.Na/c8-5(9)6-7-3-1-2-4-7;/h1-4H2,(H2,6,8,9);/q;+1/p-1
InChIKeyXGKWAKBAJCWBPM-UHFFFAOYSA-M
XLogP-2.58
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 5-2.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium N-pyrrolidin-1-ylcarbamodithioate?
The IUPAC name of sodium N-pyrrolidin-1-ylcarbamodithioate (CID 23713745) is sodium N-pyrrolidin-1-ylcarbamodithioate.
What is the SMILES notation for sodium N-pyrrolidin-1-ylcarbamodithioate?
The canonical SMILES for sodium N-pyrrolidin-1-ylcarbamodithioate is S=C([S-])NN1CCCC1.[Na+].
What is the InChIKey of sodium N-pyrrolidin-1-ylcarbamodithioate?
The InChIKey is XGKWAKBAJCWBPM-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10N2S2.Na/c8-5(9)6-7-3-1-2-4-7;/h1-4H2,(H2,6,8,9);/q;+1/p-1.
What are the key properties of sodium N-pyrrolidin-1-ylcarbamodithioate?
sodium N-pyrrolidin-1-ylcarbamodithioate has a molecular weight of 184.26 g/mol, XLogP of -2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-pyrrolidin-1-ylcarbamodithioate is sourced from PubChem (CID 23713745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).