2-(4-ethyl-3,4-dihydropyridin-2-yl)-1H-pyridine-4-thione

C12H14N2S — CID 129190566

IUPAC2-(4-ethyl-3,4-dihydropyridin-2-yl)-1H-pyridine-4-thione
SMILESCCC1C=CN=C(c2cc(=S)cc[nH]2)C1
InChIInChI=1S/C12H14N2S/c1-2-9-3-5-13-11(7-9)12-8-10(15)4-6-14-12/h3-6,8-9H,2,7H2,1H3,(H,14,15)
InChIKeyXAPVFLSYEFQUEM-UHFFFAOYSA-N
MW218.32 g/mol
LogP3.48
Rot. Bonds2

About 2-(4-ethyl-3,4-dihydropyridin-2-yl)-1H-pyridine-4-thione

2-(4-ethyl-3,4-dihydropyridin-2-yl)-1H-pyridine-4-thione (PubChem CID 129190566) has the molecular formula C12H14N2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 2-(4-ethyl-3,4-dihydropyridin-2-yl)-1H-pyridine-4-thione.

Molecular Properties

Compound Name2-(4-ethyl-3,4-dihydropyridin-2-yl)-1H-pyridine-4-thione
PubChem CID129190566
Molecular FormulaC12H14N2S
Molecular Weight218.32 g/mol
Exact Mass218.09
IUPAC Name2-(4-ethyl-3,4-dihydropyridin-2-yl)-1H-pyridine-4-thione
SMILESCCC1C=CN=C(c2cc(=S)cc[nH]2)C1
InChIInChI=1S/C12H14N2S/c1-2-9-3-5-13-11(7-9)12-8-10(15)4-6-14-12/h3-6,8-9H,2,7H2,1H3,(H,14,15)
InChIKeyXAPVFLSYEFQUEM-UHFFFAOYSA-N
XLogP3.48
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(4-ethyl-3,4-dihydropyridin-2-yl)-1H-pyridine-4-thione?
The IUPAC name of 2-(4-ethyl-3,4-dihydropyridin-2-yl)-1H-pyridine-4-thione (CID 129190566) is 2-(4-ethyl-3,4-dihydropyridin-2-yl)-1H-pyridine-4-thione.
What is the SMILES notation for 2-(4-ethyl-3,4-dihydropyridin-2-yl)-1H-pyridine-4-thione?
The canonical SMILES for 2-(4-ethyl-3,4-dihydropyridin-2-yl)-1H-pyridine-4-thione is CCC1C=CN=C(c2cc(=S)cc[nH]2)C1.
What is the InChIKey of 2-(4-ethyl-3,4-dihydropyridin-2-yl)-1H-pyridine-4-thione?
The InChIKey is XAPVFLSYEFQUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c1-2-9-3-5-13-11(7-9)12-8-10(15)4-6-14-12/h3-6,8-9H,2,7H2,1H3,(H,14,15).
What are the key properties of 2-(4-ethyl-3,4-dihydropyridin-2-yl)-1H-pyridine-4-thione?
2-(4-ethyl-3,4-dihydropyridin-2-yl)-1H-pyridine-4-thione has a molecular weight of 218.32 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-3,4-dihydropyridin-2-yl)-1H-pyridine-4-thione is sourced from PubChem (CID 129190566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).