1-methanimidoylpyrrolidine-3-thiol

C5H10N2S — CID 13324663

IUPAC1-methanimidoylpyrrolidine-3-thiol
SMILES[H]/N=C/N1CCC(S)C1
InChIInChI=1S/C5H10N2S/c6-4-7-2-1-5(8)3-7/h4-6,8H,1-3H2/b6-4+
InChIKeyCUALZEQYOBKORR-GQCTYLIASA-N
MW130.22 g/mol
LogP0.60
Rot. Bonds1

About 1-methanimidoylpyrrolidine-3-thiol

1-methanimidoylpyrrolidine-3-thiol (PubChem CID 13324663) has the molecular formula C5H10N2S and a molecular weight of 130.22 g/mol. Its IUPAC name is 1-methanimidoylpyrrolidine-3-thiol.

Molecular Properties

Compound Name1-methanimidoylpyrrolidine-3-thiol
PubChem CID13324663
Molecular FormulaC5H10N2S
Molecular Weight130.22 g/mol
Exact Mass130.06
IUPAC Name1-methanimidoylpyrrolidine-3-thiol
SMILES[H]/N=C/N1CCC(S)C1
InChIInChI=1S/C5H10N2S/c6-4-7-2-1-5(8)3-7/h4-6,8H,1-3H2/b6-4+
InChIKeyCUALZEQYOBKORR-GQCTYLIASA-N
XLogP0.60
TPSA27.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.22
LogP ≤ 50.60
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-methanimidoylpyrrolidine-3-thiol?
The IUPAC name of 1-methanimidoylpyrrolidine-3-thiol (CID 13324663) is 1-methanimidoylpyrrolidine-3-thiol.
What is the SMILES notation for 1-methanimidoylpyrrolidine-3-thiol?
The canonical SMILES for 1-methanimidoylpyrrolidine-3-thiol is [H]/N=C/N1CCC(S)C1.
What is the InChIKey of 1-methanimidoylpyrrolidine-3-thiol?
The InChIKey is CUALZEQYOBKORR-GQCTYLIASA-N. The full InChI is InChI=1S/C5H10N2S/c6-4-7-2-1-5(8)3-7/h4-6,8H,1-3H2/b6-4+.
What are the key properties of 1-methanimidoylpyrrolidine-3-thiol?
1-methanimidoylpyrrolidine-3-thiol has a molecular weight of 130.22 g/mol, XLogP of 0.60, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methanimidoylpyrrolidine-3-thiol is sourced from PubChem (CID 13324663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).