1-benzylpyrrolidine-2-thione

C11H13NS — CID 11095444

IUPAC1-benzylpyrrolidine-2-thione
SMILESS=C1CCCN1Cc1ccccc1
InChIInChI=1S/C11H13NS/c13-11-7-4-8-12(11)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKeyQRUOAUZJVLZQIA-UHFFFAOYSA-N
MW191.30 g/mol
LogP2.61
Rot. Bonds2

About 1-benzylpyrrolidine-2-thione

1-benzylpyrrolidine-2-thione (PubChem CID 11095444) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is 1-benzylpyrrolidine-2-thione.

Molecular Properties

Compound Name1-benzylpyrrolidine-2-thione
PubChem CID11095444
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC Name1-benzylpyrrolidine-2-thione
SMILESS=C1CCCN1Cc1ccccc1
InChIInChI=1S/C11H13NS/c13-11-7-4-8-12(11)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKeyQRUOAUZJVLZQIA-UHFFFAOYSA-N
XLogP2.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
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-benzylpyrrolidine-2-thione?
The IUPAC name of 1-benzylpyrrolidine-2-thione (CID 11095444) is 1-benzylpyrrolidine-2-thione.
What is the SMILES notation for 1-benzylpyrrolidine-2-thione?
The canonical SMILES for 1-benzylpyrrolidine-2-thione is S=C1CCCN1Cc1ccccc1.
What is the InChIKey of 1-benzylpyrrolidine-2-thione?
The InChIKey is QRUOAUZJVLZQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS/c13-11-7-4-8-12(11)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2.
What are the key properties of 1-benzylpyrrolidine-2-thione?
1-benzylpyrrolidine-2-thione has a molecular weight of 191.30 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpyrrolidine-2-thione is sourced from PubChem (CID 11095444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).