1-benzyl-3-hydroxypyridine-2-thione

C12H11NOS — CID 46198177

IUPAC1-benzyl-3-hydroxypyridine-2-thione
SMILESOc1cccn(Cc2ccccc2)c1=S
InChIInChI=1S/C12H11NOS/c14-11-7-4-8-13(12(11)15)9-10-5-2-1-3-6-10/h1-8,14H,9H2
InChIKeyUBQRNOYIALBFRK-UHFFFAOYSA-N
MW217.29 g/mol
LogP2.97
Rot. Bonds2

About 1-benzyl-3-hydroxypyridine-2-thione

1-benzyl-3-hydroxypyridine-2-thione (PubChem CID 46198177) has the molecular formula C12H11NOS and a molecular weight of 217.29 g/mol. Its IUPAC name is 1-benzyl-3-hydroxypyridine-2-thione.

Molecular Properties

Compound Name1-benzyl-3-hydroxypyridine-2-thione
PubChem CID46198177
Molecular FormulaC12H11NOS
Molecular Weight217.29 g/mol
Exact Mass217.06
IUPAC Name1-benzyl-3-hydroxypyridine-2-thione
SMILESOc1cccn(Cc2ccccc2)c1=S
InChIInChI=1S/C12H11NOS/c14-11-7-4-8-13(12(11)15)9-10-5-2-1-3-6-10/h1-8,14H,9H2
InChIKeyUBQRNOYIALBFRK-UHFFFAOYSA-N
XLogP2.97
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-benzyl-3-hydroxypyridine-2-thione?
The IUPAC name of 1-benzyl-3-hydroxypyridine-2-thione (CID 46198177) is 1-benzyl-3-hydroxypyridine-2-thione.
What is the SMILES notation for 1-benzyl-3-hydroxypyridine-2-thione?
The canonical SMILES for 1-benzyl-3-hydroxypyridine-2-thione is Oc1cccn(Cc2ccccc2)c1=S.
What is the InChIKey of 1-benzyl-3-hydroxypyridine-2-thione?
The InChIKey is UBQRNOYIALBFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NOS/c14-11-7-4-8-13(12(11)15)9-10-5-2-1-3-6-10/h1-8,14H,9H2.
What are the key properties of 1-benzyl-3-hydroxypyridine-2-thione?
1-benzyl-3-hydroxypyridine-2-thione has a molecular weight of 217.29 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-hydroxypyridine-2-thione is sourced from PubChem (CID 46198177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).