(4-hydroxy-3-methoxyphenyl)-piperidin-1-ylmethanethione

C13H17NO2S — CID 799876

IUPAC(4-hydroxy-3-methoxyphenyl)-piperidin-1-ylmethanethione
SMILESCOc1cc(C(=S)N2CCCCC2)ccc1O
InChIInChI=1S/C13H17NO2S/c1-16-12-9-10(5-6-11(12)15)13(17)14-7-3-2-4-8-14/h5-6,9,15H,2-4,7-8H2,1H3
InChIKeyWWPIFOBKKAFENH-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.56
Rot. Bonds2

About (4-hydroxy-3-methoxyphenyl)-piperidin-1-ylmethanethione

(4-hydroxy-3-methoxyphenyl)-piperidin-1-ylmethanethione (PubChem CID 799876) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is (4-hydroxy-3-methoxyphenyl)-piperidin-1-ylmethanethione.

Molecular Properties

Compound Name(4-hydroxy-3-methoxyphenyl)-piperidin-1-ylmethanethione
PubChem CID799876
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name(4-hydroxy-3-methoxyphenyl)-piperidin-1-ylmethanethione
SMILESCOc1cc(C(=S)N2CCCCC2)ccc1O
InChIInChI=1S/C13H17NO2S/c1-16-12-9-10(5-6-11(12)15)13(17)14-7-3-2-4-8-14/h5-6,9,15H,2-4,7-8H2,1H3
InChIKeyWWPIFOBKKAFENH-UHFFFAOYSA-N
XLogP2.56
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-hydroxy-3-methoxyphenyl)-piperidin-1-ylmethanethione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3-methoxyphenyl)-piperidin-1-ylmethanethione?
The IUPAC name of (4-hydroxy-3-methoxyphenyl)-piperidin-1-ylmethanethione (CID 799876) is (4-hydroxy-3-methoxyphenyl)-piperidin-1-ylmethanethione.
What is the SMILES notation for (4-hydroxy-3-methoxyphenyl)-piperidin-1-ylmethanethione?
The canonical SMILES for (4-hydroxy-3-methoxyphenyl)-piperidin-1-ylmethanethione is COc1cc(C(=S)N2CCCCC2)ccc1O.
What is the InChIKey of (4-hydroxy-3-methoxyphenyl)-piperidin-1-ylmethanethione?
The InChIKey is WWPIFOBKKAFENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-16-12-9-10(5-6-11(12)15)13(17)14-7-3-2-4-8-14/h5-6,9,15H,2-4,7-8H2,1H3.
What are the key properties of (4-hydroxy-3-methoxyphenyl)-piperidin-1-ylmethanethione?
(4-hydroxy-3-methoxyphenyl)-piperidin-1-ylmethanethione has a molecular weight of 251.35 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3-methoxyphenyl)-piperidin-1-ylmethanethione is sourced from PubChem (CID 799876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).