1-phenylpyrrolidine-2-thione

C10H11NS — CID 600677

IUPAC1-phenylpyrrolidine-2-thione
SMILESS=C1CCCN1c1ccccc1
InChIInChI=1S/C10H11NS/c12-10-7-4-8-11(10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyUQJCXIUXTZEXCC-UHFFFAOYSA-N
MW177.27 g/mol
LogP2.61
Rot. Bonds1

About 1-phenylpyrrolidine-2-thione

1-phenylpyrrolidine-2-thione (PubChem CID 600677) has the molecular formula C10H11NS and a molecular weight of 177.27 g/mol. Its IUPAC name is 1-phenylpyrrolidine-2-thione.

Molecular Properties

Compound Name1-phenylpyrrolidine-2-thione
PubChem CID600677
Molecular FormulaC10H11NS
Molecular Weight177.27 g/mol
Exact Mass177.06
IUPAC Name1-phenylpyrrolidine-2-thione
SMILESS=C1CCCN1c1ccccc1
InChIInChI=1S/C10H11NS/c12-10-7-4-8-11(10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyUQJCXIUXTZEXCC-UHFFFAOYSA-N
XLogP2.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenylpyrrolidine-2-thione?
The IUPAC name of 1-phenylpyrrolidine-2-thione (CID 600677) is 1-phenylpyrrolidine-2-thione.
What is the SMILES notation for 1-phenylpyrrolidine-2-thione?
The canonical SMILES for 1-phenylpyrrolidine-2-thione is S=C1CCCN1c1ccccc1.
What is the InChIKey of 1-phenylpyrrolidine-2-thione?
The InChIKey is UQJCXIUXTZEXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS/c12-10-7-4-8-11(10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2.
What are the key properties of 1-phenylpyrrolidine-2-thione?
1-phenylpyrrolidine-2-thione has a molecular weight of 177.27 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpyrrolidine-2-thione is sourced from PubChem (CID 600677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).