(4R,6R)-1-benzyl-6-methyl-4-pyrrolidin-1-ylpiperidine-2-thione

C17H24N2S — CID 102070102

IUPAC(4R,6R)-1-benzyl-6-methyl-4-pyrrolidin-1-ylpiperidine-2-thione
SMILESC[C@@H]1C[C@@H](N2CCCC2)CC(=S)N1Cc1ccccc1
InChIInChI=1S/C17H24N2S/c1-14-11-16(18-9-5-6-10-18)12-17(20)19(14)13-15-7-3-2-4-8-15/h2-4,7-8,14,16H,5-6,9-13H2,1H3/t14-,16-/m1/s1
InChIKeyWJNJNLOYYSILCT-GDBMZVCRSA-N
MW288.46 g/mol
LogP3.46
Rot. Bonds3

About (4R,6R)-1-benzyl-6-methyl-4-pyrrolidin-1-ylpiperidine-2-thione

(4R,6R)-1-benzyl-6-methyl-4-pyrrolidin-1-ylpiperidine-2-thione (PubChem CID 102070102) has the molecular formula C17H24N2S and a molecular weight of 288.46 g/mol. Its IUPAC name is (4R,6R)-1-benzyl-6-methyl-4-pyrrolidin-1-ylpiperidine-2-thione.

Molecular Properties

Compound Name(4R,6R)-1-benzyl-6-methyl-4-pyrrolidin-1-ylpiperidine-2-thione
PubChem CID102070102
Molecular FormulaC17H24N2S
Molecular Weight288.46 g/mol
Exact Mass288.17
IUPAC Name(4R,6R)-1-benzyl-6-methyl-4-pyrrolidin-1-ylpiperidine-2-thione
SMILESC[C@@H]1C[C@@H](N2CCCC2)CC(=S)N1Cc1ccccc1
InChIInChI=1S/C17H24N2S/c1-14-11-16(18-9-5-6-10-18)12-17(20)19(14)13-15-7-3-2-4-8-15/h2-4,7-8,14,16H,5-6,9-13H2,1H3/t14-,16-/m1/s1
InChIKeyWJNJNLOYYSILCT-GDBMZVCRSA-N
XLogP3.46
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2R,4R)-1-benzyl-2-methyl-6-sulfanylidenepiperidin-4-yl]sulfanylacetate
CID 102070108
1-(1-benzylpiperidin-4-yl)azocane
CID 2846402
1-benzyl-4-[(1R,3S)-3-methylcyclohexyl]piperazine
CID 784492
(4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione
CID 162196794
(3R,4S,6R)-1-benzyl-4-hydroxy-3,6-dimethylpiperidin-2-one
CID 156527480
4-benzyl-2-methyl-1,4-diazabicyclo[3.2.2]nonane
CID 130838279
(9aR)-2-benzyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 86333935
(3S,5R)-1-benzyl-5-methyl-3-phenylpyrrolidin-2-one
CID 102599255
(1R,4R,7S)-2,5-dibenzyl-7-pyrrolidin-1-yl-2,5-diazabicyclo[2.2.2]octane-3,6-dione
CID 139193112
1-benzyl-4-[(2R)-2-methylpiperidin-1-yl]piperidine
CID 30983085
1-benzyl-5-methyl-3-methylidenepyrrolidin-2-one
CID 19068314
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-benzylpiperazine
CID 6480598

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-1-benzyl-6-methyl-4-pyrrolidin-1-ylpiperidine-2-thione?
The IUPAC name of (4R,6R)-1-benzyl-6-methyl-4-pyrrolidin-1-ylpiperidine-2-thione (CID 102070102) is (4R,6R)-1-benzyl-6-methyl-4-pyrrolidin-1-ylpiperidine-2-thione.
What is the SMILES notation for (4R,6R)-1-benzyl-6-methyl-4-pyrrolidin-1-ylpiperidine-2-thione?
The canonical SMILES for (4R,6R)-1-benzyl-6-methyl-4-pyrrolidin-1-ylpiperidine-2-thione is C[C@@H]1C[C@@H](N2CCCC2)CC(=S)N1Cc1ccccc1.
What is the InChIKey of (4R,6R)-1-benzyl-6-methyl-4-pyrrolidin-1-ylpiperidine-2-thione?
The InChIKey is WJNJNLOYYSILCT-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H24N2S/c1-14-11-16(18-9-5-6-10-18)12-17(20)19(14)13-15-7-3-2-4-8-15/h2-4,7-8,14,16H,5-6,9-13H2,1H3/t14-,16-/m1/s1.
What are the key properties of (4R,6R)-1-benzyl-6-methyl-4-pyrrolidin-1-ylpiperidine-2-thione?
(4R,6R)-1-benzyl-6-methyl-4-pyrrolidin-1-ylpiperidine-2-thione has a molecular weight of 288.46 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-1-benzyl-6-methyl-4-pyrrolidin-1-ylpiperidine-2-thione is sourced from PubChem (CID 102070102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).