5-benzylpyrrolidine-2-thione

C11H13NS — CID 89366574

IUPAC5-benzylpyrrolidine-2-thione
SMILESS=C1CCC(Cc2ccccc2)N1
InChIInChI=1S/C11H13NS/c13-11-7-6-10(12-11)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,12,13)
InChIKeyDGMGLWLEUYQBHI-UHFFFAOYSA-N
MW191.30 g/mol
LogP2.31
Rot. Bonds2

About 5-benzylpyrrolidine-2-thione

5-benzylpyrrolidine-2-thione (PubChem CID 89366574) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is 5-benzylpyrrolidine-2-thione.

Molecular Properties

Compound Name5-benzylpyrrolidine-2-thione
PubChem CID89366574
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC Name5-benzylpyrrolidine-2-thione
SMILESS=C1CCC(Cc2ccccc2)N1
InChIInChI=1S/C11H13NS/c13-11-7-6-10(12-11)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,12,13)
InChIKeyDGMGLWLEUYQBHI-UHFFFAOYSA-N
XLogP2.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(2S)-2-benzylazetidine;molecular hydrogen
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(5S)-2-methylidene-5-[(4-phenylphenyl)methyl]pyrrolidine
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(2R,5R)-2-benzyl-5-(2-phenylethyl)pyrrolidine;hydrochloride
CID 70526250
(2S,8S)-2,8-dibenzyl-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium iodide
CID 177434989
3-benzylpyrazolidine
CID 138058728
(2R,5R)-2-benzyl-5-ethylpyrrolidine
CID 11267979
2-benzyl-1,2,3,4-tetrahydroazepin-7-one
CID 18800636
(2R)-2-benzyl-2,3-dihydro-1H-indole
CID 71608217
3-(aminomethyl)-6-benzylpiperidin-2-one
CID 105472922
2-benzyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 5-benzylpyrrolidine-2-thione?
The IUPAC name of 5-benzylpyrrolidine-2-thione (CID 89366574) is 5-benzylpyrrolidine-2-thione.
What is the SMILES notation for 5-benzylpyrrolidine-2-thione?
The canonical SMILES for 5-benzylpyrrolidine-2-thione is S=C1CCC(Cc2ccccc2)N1.
What is the InChIKey of 5-benzylpyrrolidine-2-thione?
The InChIKey is DGMGLWLEUYQBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS/c13-11-7-6-10(12-11)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,12,13).
What are the key properties of 5-benzylpyrrolidine-2-thione?
5-benzylpyrrolidine-2-thione has a molecular weight of 191.30 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylpyrrolidine-2-thione is sourced from PubChem (CID 89366574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).