azanium N-pyrrolidin-1-ylcarbamodithioate

C5H13N3S2 — CID 15461432

IUPACazanium N-pyrrolidin-1-ylcarbamodithioate
SMILESS=C([S-])NN1CCCC1.[NH4+]
InChIInChI=1S/C5H10N2S2.H3N/c8-5(9)6-7-3-1-2-4-7;/h1-4H2,(H2,6,8,9);1H3
InChIKeyVFBDWVWTIWQCOQ-UHFFFAOYSA-N
MW179.31 g/mol
LogP0.79
Rot. Bonds1

About azanium N-pyrrolidin-1-ylcarbamodithioate

azanium N-pyrrolidin-1-ylcarbamodithioate (PubChem CID 15461432) has the molecular formula C5H13N3S2 and a molecular weight of 179.31 g/mol. Its IUPAC name is azanium N-pyrrolidin-1-ylcarbamodithioate.

Molecular Properties

Compound Nameazanium N-pyrrolidin-1-ylcarbamodithioate
PubChem CID15461432
Molecular FormulaC5H13N3S2
Molecular Weight179.31 g/mol
Exact Mass179.06
IUPAC Nameazanium N-pyrrolidin-1-ylcarbamodithioate
SMILESS=C([S-])NN1CCCC1.[NH4+]
InChIInChI=1S/C5H10N2S2.H3N/c8-5(9)6-7-3-1-2-4-7;/h1-4H2,(H2,6,8,9);1H3
InChIKeyVFBDWVWTIWQCOQ-UHFFFAOYSA-N
XLogP0.79
TPSA51.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 50.79
H-Bond Donors ≤ 52
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 azanium N-pyrrolidin-1-ylcarbamodithioate?
The IUPAC name of azanium N-pyrrolidin-1-ylcarbamodithioate (CID 15461432) is azanium N-pyrrolidin-1-ylcarbamodithioate.
What is the SMILES notation for azanium N-pyrrolidin-1-ylcarbamodithioate?
The canonical SMILES for azanium N-pyrrolidin-1-ylcarbamodithioate is S=C([S-])NN1CCCC1.[NH4+].
What is the InChIKey of azanium N-pyrrolidin-1-ylcarbamodithioate?
The InChIKey is VFBDWVWTIWQCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2S2.H3N/c8-5(9)6-7-3-1-2-4-7;/h1-4H2,(H2,6,8,9);1H3.
What are the key properties of azanium N-pyrrolidin-1-ylcarbamodithioate?
azanium N-pyrrolidin-1-ylcarbamodithioate has a molecular weight of 179.31 g/mol, XLogP of 0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium N-pyrrolidin-1-ylcarbamodithioate is sourced from PubChem (CID 15461432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).