1-[2-(2,4-dichlorophenyl)ethyl]-3-hydroxy-2-methylpyridine-4-thione

C14H13Cl2NOS — CID 162653606

IUPAC1-[2-(2,4-dichlorophenyl)ethyl]-3-hydroxy-2-methylpyridine-4-thione
SMILESCc1c(O)c(=S)ccn1CCc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H13Cl2NOS/c1-9-14(18)13(19)5-7-17(9)6-4-10-2-3-11(15)8-12(10)16/h2-3,5,7-8,18H,4,6H2,1H3
InChIKeyYAXOWBAPHLMKNY-UHFFFAOYSA-N
MW314.24 g/mol
LogP4.78
Rot. Bonds3

About 1-[2-(2,4-dichlorophenyl)ethyl]-3-hydroxy-2-methylpyridine-4-thione

1-[2-(2,4-dichlorophenyl)ethyl]-3-hydroxy-2-methylpyridine-4-thione (PubChem CID 162653606) has the molecular formula C14H13Cl2NOS and a molecular weight of 314.24 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenyl)ethyl]-3-hydroxy-2-methylpyridine-4-thione.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenyl)ethyl]-3-hydroxy-2-methylpyridine-4-thione
PubChem CID162653606
Molecular FormulaC14H13Cl2NOS
Molecular Weight314.24 g/mol
Exact Mass313.01
IUPAC Name1-[2-(2,4-dichlorophenyl)ethyl]-3-hydroxy-2-methylpyridine-4-thione
SMILESCc1c(O)c(=S)ccn1CCc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H13Cl2NOS/c1-9-14(18)13(19)5-7-17(9)6-4-10-2-3-11(15)8-12(10)16/h2-3,5,7-8,18H,4,6H2,1H3
InChIKeyYAXOWBAPHLMKNY-UHFFFAOYSA-N
XLogP4.78
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.24
LogP ≤ 54.78
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-[2-(2,4-dichlorophenyl)ethyl]-3-hydroxy-2-methylpyridine-4-thione?
The IUPAC name of 1-[2-(2,4-dichlorophenyl)ethyl]-3-hydroxy-2-methylpyridine-4-thione (CID 162653606) is 1-[2-(2,4-dichlorophenyl)ethyl]-3-hydroxy-2-methylpyridine-4-thione.
What is the SMILES notation for 1-[2-(2,4-dichlorophenyl)ethyl]-3-hydroxy-2-methylpyridine-4-thione?
The canonical SMILES for 1-[2-(2,4-dichlorophenyl)ethyl]-3-hydroxy-2-methylpyridine-4-thione is Cc1c(O)c(=S)ccn1CCc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[2-(2,4-dichlorophenyl)ethyl]-3-hydroxy-2-methylpyridine-4-thione?
The InChIKey is YAXOWBAPHLMKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NOS/c1-9-14(18)13(19)5-7-17(9)6-4-10-2-3-11(15)8-12(10)16/h2-3,5,7-8,18H,4,6H2,1H3.
What are the key properties of 1-[2-(2,4-dichlorophenyl)ethyl]-3-hydroxy-2-methylpyridine-4-thione?
1-[2-(2,4-dichlorophenyl)ethyl]-3-hydroxy-2-methylpyridine-4-thione has a molecular weight of 314.24 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenyl)ethyl]-3-hydroxy-2-methylpyridine-4-thione is sourced from PubChem (CID 162653606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).