pyrrolidin-1-ylcarbamodithioic acid

C5H10N2S2 — CID 3013138

IUPACpyrrolidin-1-ylcarbamodithioic acid
SMILESS=C(S)NN1CCCC1
InChIInChI=1S/C5H10N2S2/c8-5(9)6-7-3-1-2-4-7/h1-4H2,(H2,6,8,9)
InChIKeyBHMARGUMXFEJHW-UHFFFAOYSA-N
MW162.28 g/mol
LogP0.80
Rot. Bonds1

About pyrrolidin-1-ylcarbamodithioic acid

pyrrolidin-1-ylcarbamodithioic acid (PubChem CID 3013138) has the molecular formula C5H10N2S2 and a molecular weight of 162.28 g/mol. Its IUPAC name is pyrrolidin-1-ylcarbamodithioic acid.

Molecular Properties

Compound Namepyrrolidin-1-ylcarbamodithioic acid
PubChem CID3013138
Molecular FormulaC5H10N2S2
Molecular Weight162.28 g/mol
Exact Mass162.03
IUPAC Namepyrrolidin-1-ylcarbamodithioic acid
SMILESS=C(S)NN1CCCC1
InChIInChI=1S/C5H10N2S2/c8-5(9)6-7-3-1-2-4-7/h1-4H2,(H2,6,8,9)
InChIKeyBHMARGUMXFEJHW-UHFFFAOYSA-N
XLogP0.80
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-ylcarbamodithioic acid?
The IUPAC name of pyrrolidin-1-ylcarbamodithioic acid (CID 3013138) is pyrrolidin-1-ylcarbamodithioic acid.
What is the SMILES notation for pyrrolidin-1-ylcarbamodithioic acid?
The canonical SMILES for pyrrolidin-1-ylcarbamodithioic acid is S=C(S)NN1CCCC1.
What is the InChIKey of pyrrolidin-1-ylcarbamodithioic acid?
The InChIKey is BHMARGUMXFEJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2S2/c8-5(9)6-7-3-1-2-4-7/h1-4H2,(H2,6,8,9).
What are the key properties of pyrrolidin-1-ylcarbamodithioic acid?
pyrrolidin-1-ylcarbamodithioic acid has a molecular weight of 162.28 g/mol, XLogP of 0.80, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-ylcarbamodithioic acid is sourced from PubChem (CID 3013138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).