1-[2-(4-methoxyphenyl)ethyl]-2-oxopyridine-3-carbothioamide

C15H16N2O2S — CID 107017852

IUPAC1-[2-(4-methoxyphenyl)ethyl]-2-oxopyridine-3-carbothioamide
SMILESCOc1ccc(CCn2cccc(C(N)=S)c2=O)cc1
InChIInChI=1S/C15H16N2O2S/c1-19-12-6-4-11(5-7-12)8-10-17-9-2-3-13(14(16)20)15(17)18/h2-7,9H,8,10H2,1H3,(H2,16,20)
InChIKeyIFQCTBKJHPOLNJ-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.73
Rot. Bonds5

About 1-[2-(4-methoxyphenyl)ethyl]-2-oxopyridine-3-carbothioamide

1-[2-(4-methoxyphenyl)ethyl]-2-oxopyridine-3-carbothioamide (PubChem CID 107017852) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-2-oxopyridine-3-carbothioamide.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethyl]-2-oxopyridine-3-carbothioamide
PubChem CID107017852
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name1-[2-(4-methoxyphenyl)ethyl]-2-oxopyridine-3-carbothioamide
SMILESCOc1ccc(CCn2cccc(C(N)=S)c2=O)cc1
InChIInChI=1S/C15H16N2O2S/c1-19-12-6-4-11(5-7-12)8-10-17-9-2-3-13(14(16)20)15(17)18/h2-7,9H,8,10H2,1H3,(H2,16,20)
InChIKeyIFQCTBKJHPOLNJ-UHFFFAOYSA-N
XLogP1.73
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-[2-(4-methoxyphenyl)ethyl]pyridin-2-one
CID 114760943
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017879
1-(2-methoxypropyl)-2-oxopyridine-3-carbothioamide
CID 107017787
5-[2-(4-methoxyphenyl)ethyl]-1,1-dimethylfuro[3,4-c]pyridine-3,4-dione
CID 70681763
3-chloro-1-[(4-methoxyphenyl)methyl]pyridin-2-one
CID 141379797
1-[(2,6-dichlorophenyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017917
1-[(4-fluorophenyl)methyl]-N-(4-methoxyphenyl)-2-oxopyridine-3-carboxamide
CID 7597717
2-[2,3-dioxo-4-(2-phenylethyl)pyrazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 22423901
2-fluoro-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 107115868
1-[(3-methyl-2-pyridinyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017678
N-butyl-2-(3-carbamothioyl-2-oxo-1-pyridinyl)acetamide
CID 107017729
1-[2-[2-(4-methoxyphenyl)ethylamino]ethyl]pyridin-2-one
CID 82897744

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-2-oxopyridine-3-carbothioamide?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-2-oxopyridine-3-carbothioamide (CID 107017852) is 1-[2-(4-methoxyphenyl)ethyl]-2-oxopyridine-3-carbothioamide.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-2-oxopyridine-3-carbothioamide?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-2-oxopyridine-3-carbothioamide is COc1ccc(CCn2cccc(C(N)=S)c2=O)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-2-oxopyridine-3-carbothioamide?
The InChIKey is IFQCTBKJHPOLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-19-12-6-4-11(5-7-12)8-10-17-9-2-3-13(14(16)20)15(17)18/h2-7,9H,8,10H2,1H3,(H2,16,20).
What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-2-oxopyridine-3-carbothioamide?
1-[2-(4-methoxyphenyl)ethyl]-2-oxopyridine-3-carbothioamide has a molecular weight of 288.37 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethyl]-2-oxopyridine-3-carbothioamide is sourced from PubChem (CID 107017852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).