2-methyl-2-phenyl-1-[(2R)-2-phenylpiperidin-1-yl]propane-1-thione

C21H25NS — CID 138963814

IUPAC2-methyl-2-phenyl-1-[(2R)-2-phenylpiperidin-1-yl]propane-1-thione
SMILESCC(C)(C(=S)N1CCCC[C@@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25NS/c1-21(2,18-13-7-4-8-14-18)20(23)22-16-10-9-15-19(22)17-11-5-3-6-12-17/h3-8,11-14,19H,9-10,15-16H2,1-2H3/t19-/m1/s1
InChIKeyVCIQKDHJQFNGHC-LJQANCHMSA-N
MW323.51 g/mol
LogP5.52
Rot. Bonds3

About 2-methyl-2-phenyl-1-[(2R)-2-phenylpiperidin-1-yl]propane-1-thione

2-methyl-2-phenyl-1-[(2R)-2-phenylpiperidin-1-yl]propane-1-thione (PubChem CID 138963814) has the molecular formula C21H25NS and a molecular weight of 323.51 g/mol. Its IUPAC name is 2-methyl-2-phenyl-1-[(2R)-2-phenylpiperidin-1-yl]propane-1-thione.

Molecular Properties

Compound Name2-methyl-2-phenyl-1-[(2R)-2-phenylpiperidin-1-yl]propane-1-thione
PubChem CID138963814
Molecular FormulaC21H25NS
Molecular Weight323.51 g/mol
Exact Mass323.17
IUPAC Name2-methyl-2-phenyl-1-[(2R)-2-phenylpiperidin-1-yl]propane-1-thione
SMILESCC(C)(C(=S)N1CCCC[C@@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25NS/c1-21(2,18-13-7-4-8-14-18)20(23)22-16-10-9-15-19(22)17-11-5-3-6-12-17/h3-8,11-14,19H,9-10,15-16H2,1-2H3/t19-/m1/s1
InChIKeyVCIQKDHJQFNGHC-LJQANCHMSA-N
XLogP5.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.51
LogP ≤ 55.52
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 2-methyl-2-phenyl-1-[(2R)-2-phenylpiperidin-1-yl]propane-1-thione?
The IUPAC name of 2-methyl-2-phenyl-1-[(2R)-2-phenylpiperidin-1-yl]propane-1-thione (CID 138963814) is 2-methyl-2-phenyl-1-[(2R)-2-phenylpiperidin-1-yl]propane-1-thione.
What is the SMILES notation for 2-methyl-2-phenyl-1-[(2R)-2-phenylpiperidin-1-yl]propane-1-thione?
The canonical SMILES for 2-methyl-2-phenyl-1-[(2R)-2-phenylpiperidin-1-yl]propane-1-thione is CC(C)(C(=S)N1CCCC[C@@H]1c1ccccc1)c1ccccc1.
What is the InChIKey of 2-methyl-2-phenyl-1-[(2R)-2-phenylpiperidin-1-yl]propane-1-thione?
The InChIKey is VCIQKDHJQFNGHC-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25NS/c1-21(2,18-13-7-4-8-14-18)20(23)22-16-10-9-15-19(22)17-11-5-3-6-12-17/h3-8,11-14,19H,9-10,15-16H2,1-2H3/t19-/m1/s1.
What are the key properties of 2-methyl-2-phenyl-1-[(2R)-2-phenylpiperidin-1-yl]propane-1-thione?
2-methyl-2-phenyl-1-[(2R)-2-phenylpiperidin-1-yl]propane-1-thione has a molecular weight of 323.51 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-phenyl-1-[(2R)-2-phenylpiperidin-1-yl]propane-1-thione is sourced from PubChem (CID 138963814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).