2-(3-ethoxyphenyl)-1H-pyridine-4-thione

C13H13NOS — CID 106519869

IUPAC2-(3-ethoxyphenyl)-1H-pyridine-4-thione
SMILESCCOc1cccc(-c2cc(=S)cc[nH]2)c1
InChIInChI=1S/C13H13NOS/c1-2-15-11-5-3-4-10(8-11)13-9-12(16)6-7-14-13/h3-9H,2H2,1H3,(H,14,16)
InChIKeyAZODNARRXXDUGI-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.81
Rot. Bonds3

About 2-(3-ethoxyphenyl)-1H-pyridine-4-thione

2-(3-ethoxyphenyl)-1H-pyridine-4-thione (PubChem CID 106519869) has the molecular formula C13H13NOS and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-(3-ethoxyphenyl)-1H-pyridine-4-thione.

Molecular Properties

Compound Name2-(3-ethoxyphenyl)-1H-pyridine-4-thione
PubChem CID106519869
Molecular FormulaC13H13NOS
Molecular Weight231.32 g/mol
Exact Mass231.07
IUPAC Name2-(3-ethoxyphenyl)-1H-pyridine-4-thione
SMILESCCOc1cccc(-c2cc(=S)cc[nH]2)c1
InChIInChI=1S/C13H13NOS/c1-2-15-11-5-3-4-10(8-11)13-9-12(16)6-7-14-13/h3-9H,2H2,1H3,(H,14,16)
InChIKeyAZODNARRXXDUGI-UHFFFAOYSA-N
XLogP3.81
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-ethoxyphenyl)-1H-pyrazine-2-thione
CID 106519902
3-(3-ethoxyphenyl)-1H-pyridin-2-one
CID 53217766
2-cyclopropyl-6-(3-ethoxyphenyl)-1H-pyrimidine-4-thione
CID 106519885
3-(bromomethyl)-6-(3-ethoxyphenyl)-1H-pyridin-2-one
CID 82518417
2-chloro-5-(3-ethoxyphenyl)pyrazine
CID 56721049
6-(3-ethoxyphenyl)-3-(hydroxymethyl)-1H-pyridin-2-one
CID 82518431
4-(3-ethoxyphenyl)-1H-pyridazin-6-one
CID 106519861
4-(3-ethoxyphenyl)-N,N-diethylaniline
CID 11231008
6-(3-ethoxyphenyl)-5-fluoro-1H-pyrimidine-2-thione
CID 106519878
2-(5-ethoxy-3-pyridinyl)-1H-pyridin-4-one
CID 106520631
1-(3-chloropropoxy)-3-(4-ethoxyphenyl)benzene
CID 39396726
6-(3-ethoxyphenyl)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 106519859

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxyphenyl)-1H-pyridine-4-thione?
The IUPAC name of 2-(3-ethoxyphenyl)-1H-pyridine-4-thione (CID 106519869) is 2-(3-ethoxyphenyl)-1H-pyridine-4-thione.
What is the SMILES notation for 2-(3-ethoxyphenyl)-1H-pyridine-4-thione?
The canonical SMILES for 2-(3-ethoxyphenyl)-1H-pyridine-4-thione is CCOc1cccc(-c2cc(=S)cc[nH]2)c1.
What is the InChIKey of 2-(3-ethoxyphenyl)-1H-pyridine-4-thione?
The InChIKey is AZODNARRXXDUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS/c1-2-15-11-5-3-4-10(8-11)13-9-12(16)6-7-14-13/h3-9H,2H2,1H3,(H,14,16).
What are the key properties of 2-(3-ethoxyphenyl)-1H-pyridine-4-thione?
2-(3-ethoxyphenyl)-1H-pyridine-4-thione has a molecular weight of 231.32 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxyphenyl)-1H-pyridine-4-thione is sourced from PubChem (CID 106519869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).