(4-hydroxy-3,5-dimethoxyphenyl)-piperidin-1-ylmethanethione

C14H19NO3S — CID 799892

IUPAC(4-hydroxy-3,5-dimethoxyphenyl)-piperidin-1-ylmethanethione
SMILESCOc1cc(C(=S)N2CCCCC2)cc(OC)c1O
InChIInChI=1S/C14H19NO3S/c1-17-11-8-10(9-12(18-2)13(11)16)14(19)15-6-4-3-5-7-15/h8-9,16H,3-7H2,1-2H3
InChIKeyFSFDNAZKQVAZLW-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.57
Rot. Bonds3

About (4-hydroxy-3,5-dimethoxyphenyl)-piperidin-1-ylmethanethione

(4-hydroxy-3,5-dimethoxyphenyl)-piperidin-1-ylmethanethione (PubChem CID 799892) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is (4-hydroxy-3,5-dimethoxyphenyl)-piperidin-1-ylmethanethione.

Molecular Properties

Compound Name(4-hydroxy-3,5-dimethoxyphenyl)-piperidin-1-ylmethanethione
PubChem CID799892
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name(4-hydroxy-3,5-dimethoxyphenyl)-piperidin-1-ylmethanethione
SMILESCOc1cc(C(=S)N2CCCCC2)cc(OC)c1O
InChIInChI=1S/C14H19NO3S/c1-17-11-8-10(9-12(18-2)13(11)16)14(19)15-6-4-3-5-7-15/h8-9,16H,3-7H2,1-2H3
InChIKeyFSFDNAZKQVAZLW-UHFFFAOYSA-N
XLogP2.57
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (4-hydroxy-3,5-dimethoxyphenyl)-piperidin-1-ylmethanethione?
The IUPAC name of (4-hydroxy-3,5-dimethoxyphenyl)-piperidin-1-ylmethanethione (CID 799892) is (4-hydroxy-3,5-dimethoxyphenyl)-piperidin-1-ylmethanethione.
What is the SMILES notation for (4-hydroxy-3,5-dimethoxyphenyl)-piperidin-1-ylmethanethione?
The canonical SMILES for (4-hydroxy-3,5-dimethoxyphenyl)-piperidin-1-ylmethanethione is COc1cc(C(=S)N2CCCCC2)cc(OC)c1O.
What is the InChIKey of (4-hydroxy-3,5-dimethoxyphenyl)-piperidin-1-ylmethanethione?
The InChIKey is FSFDNAZKQVAZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-17-11-8-10(9-12(18-2)13(11)16)14(19)15-6-4-3-5-7-15/h8-9,16H,3-7H2,1-2H3.
What are the key properties of (4-hydroxy-3,5-dimethoxyphenyl)-piperidin-1-ylmethanethione?
(4-hydroxy-3,5-dimethoxyphenyl)-piperidin-1-ylmethanethione has a molecular weight of 281.38 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3,5-dimethoxyphenyl)-piperidin-1-ylmethanethione is sourced from PubChem (CID 799892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).