(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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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).