1-ethanimidoylpyrrolidine-3-thiol

C6H12N2S — CID 13324664

IUPAC1-ethanimidoylpyrrolidine-3-thiol
SMILES[H]/N=C(\C)N1CCC(S)C1
InChIInChI=1S/C6H12N2S/c1-5(7)8-3-2-6(9)4-8/h6-7,9H,2-4H2,1H3/b7-5+
InChIKeyQYMPUXSJOSZWEN-FNORWQNLSA-N
MW144.24 g/mol
LogP0.99
Rot. Bonds

About 1-ethanimidoylpyrrolidine-3-thiol

1-ethanimidoylpyrrolidine-3-thiol (PubChem CID 13324664) has the molecular formula C6H12N2S and a molecular weight of 144.24 g/mol. Its IUPAC name is 1-ethanimidoylpyrrolidine-3-thiol.

Molecular Properties

Compound Name1-ethanimidoylpyrrolidine-3-thiol
PubChem CID13324664
Molecular FormulaC6H12N2S
Molecular Weight144.24 g/mol
Exact Mass144.07
IUPAC Name1-ethanimidoylpyrrolidine-3-thiol
SMILES[H]/N=C(\C)N1CCC(S)C1
InChIInChI=1S/C6H12N2S/c1-5(7)8-3-2-6(9)4-8/h6-7,9H,2-4H2,1H3/b7-5+
InChIKeyQYMPUXSJOSZWEN-FNORWQNLSA-N
XLogP0.99
TPSA27.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethanimidoylpyrrolidine-3-thiol?
The IUPAC name of 1-ethanimidoylpyrrolidine-3-thiol (CID 13324664) is 1-ethanimidoylpyrrolidine-3-thiol.
What is the SMILES notation for 1-ethanimidoylpyrrolidine-3-thiol?
The canonical SMILES for 1-ethanimidoylpyrrolidine-3-thiol is [H]/N=C(\C)N1CCC(S)C1.
What is the InChIKey of 1-ethanimidoylpyrrolidine-3-thiol?
The InChIKey is QYMPUXSJOSZWEN-FNORWQNLSA-N. The full InChI is InChI=1S/C6H12N2S/c1-5(7)8-3-2-6(9)4-8/h6-7,9H,2-4H2,1H3/b7-5+.
What are the key properties of 1-ethanimidoylpyrrolidine-3-thiol?
1-ethanimidoylpyrrolidine-3-thiol has a molecular weight of 144.24 g/mol, XLogP of 0.99, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethanimidoylpyrrolidine-3-thiol is sourced from PubChem (CID 13324664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).