3-pyrrolidin-1-ylpropyl carbamimidothioate

C8H17N3S — CID 24844042

IUPAC3-pyrrolidin-1-ylpropyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCN1CCCC1
InChIInChI=1S/C8H17N3S/c9-8(10)12-7-3-6-11-4-1-2-5-11/h1-7H2,(H3,9,10)
InChIKeyYXWCEXNZXGWUGU-UHFFFAOYSA-N
MW187.31 g/mol
LogP1.10
Rot. Bonds4

About 3-pyrrolidin-1-ylpropyl carbamimidothioate

3-pyrrolidin-1-ylpropyl carbamimidothioate (PubChem CID 24844042) has the molecular formula C8H17N3S and a molecular weight of 187.31 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylpropyl carbamimidothioate.

Molecular Properties

Compound Name3-pyrrolidin-1-ylpropyl carbamimidothioate
PubChem CID24844042
Molecular FormulaC8H17N3S
Molecular Weight187.31 g/mol
Exact Mass187.11
IUPAC Name3-pyrrolidin-1-ylpropyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCN1CCCC1
InChIInChI=1S/C8H17N3S/c9-8(10)12-7-3-6-11-4-1-2-5-11/h1-7H2,(H3,9,10)
InChIKeyYXWCEXNZXGWUGU-UHFFFAOYSA-N
XLogP1.10
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-ylpropyl carbamimidothioate?
The IUPAC name of 3-pyrrolidin-1-ylpropyl carbamimidothioate (CID 24844042) is 3-pyrrolidin-1-ylpropyl carbamimidothioate.
What is the SMILES notation for 3-pyrrolidin-1-ylpropyl carbamimidothioate?
The canonical SMILES for 3-pyrrolidin-1-ylpropyl carbamimidothioate is [H]/N=C(\N)SCCCN1CCCC1.
What is the InChIKey of 3-pyrrolidin-1-ylpropyl carbamimidothioate?
The InChIKey is YXWCEXNZXGWUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3S/c9-8(10)12-7-3-6-11-4-1-2-5-11/h1-7H2,(H3,9,10).
What are the key properties of 3-pyrrolidin-1-ylpropyl carbamimidothioate?
3-pyrrolidin-1-ylpropyl carbamimidothioate has a molecular weight of 187.31 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylpropyl carbamimidothioate is sourced from PubChem (CID 24844042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).