3-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2-oxo-1-pyridinyl]propanethioamide

C16H15FN2OS — CID 82151233

IUPAC3-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2-oxo-1-pyridinyl]propanethioamide
SMILESNC(=S)CCn1ccc(/C=C/c2ccc(F)cc2)cc1=O
InChIInChI=1S/C16H15FN2OS/c17-14-5-3-12(4-6-14)1-2-13-7-9-19(16(20)11-13)10-8-15(18)21/h1-7,9,11H,8,10H2,(H2,18,21)/b2-1+
InChIKeyJYRVNSZEWRKPKE-OWOJBTEDSA-N
MW302.37 g/mol
LogP2.83
Rot. Bonds5

About 3-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2-oxo-1-pyridinyl]propanethioamide

3-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2-oxo-1-pyridinyl]propanethioamide (PubChem CID 82151233) has the molecular formula C16H15FN2OS and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2-oxo-1-pyridinyl]propanethioamide.

Molecular Properties

Compound Name3-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2-oxo-1-pyridinyl]propanethioamide
PubChem CID82151233
Molecular FormulaC16H15FN2OS
Molecular Weight302.37 g/mol
Exact Mass302.09
IUPAC Name3-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2-oxo-1-pyridinyl]propanethioamide
SMILESNC(=S)CCn1ccc(/C=C/c2ccc(F)cc2)cc1=O
InChIInChI=1S/C16H15FN2OS/c17-14-5-3-12(4-6-14)1-2-13-7-9-19(16(20)11-13)10-8-15(18)21/h1-7,9,11H,8,10H2,(H2,18,21)/b2-1+
InChIKeyJYRVNSZEWRKPKE-OWOJBTEDSA-N
XLogP2.83
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2-oxo-1-pyridinyl]ethanethioamide
CID 82151350
1-(2-aminoethyl)-4-[(E)-2-phenylethenyl]pyridin-2-one
CID 82063293
1-(2-aminoethyl)-4-[(E)-2-(4-ethylphenyl)ethenyl]pyridin-2-one
CID 82063295
(E)-N-(3-amino-3-sulfanylidenepropyl)-3-(4-fluorophenyl)-N-methylprop-2-enamide
CID 82104131
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2-oxo-1-pyridinyl)propanamide
CID 43290807
1-[2-(2-aminoethoxy)ethyl]-4-[(E)-2-(4-ethylphenyl)ethenyl]pyridin-2-one
CID 94746444
3-[3-[(2-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]propanethioamide
CID 94757858
3-(2-oxo-1-propyl-4-pyridinyl)prop-2-enoic acid
CID 151236325
3-(5-bromo-2-oxo-1-pyridinyl)propanethioamide
CID 82151145
3-(6-oxopyrimidin-1-yl)propanethioamide
CID 63768335
1-(3-aminopropyl)-4-[(E)-2-(3-methylphenyl)ethenyl]pyridin-2-one
CID 82063283
1-(3-hydroxypropyl)-4-[(E)-2-(3-methylphenyl)ethenyl]pyridin-2-one
CID 82150999

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2-oxo-1-pyridinyl]propanethioamide?
The IUPAC name of 3-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2-oxo-1-pyridinyl]propanethioamide (CID 82151233) is 3-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2-oxo-1-pyridinyl]propanethioamide.
What is the SMILES notation for 3-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2-oxo-1-pyridinyl]propanethioamide?
The canonical SMILES for 3-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2-oxo-1-pyridinyl]propanethioamide is NC(=S)CCn1ccc(/C=C/c2ccc(F)cc2)cc1=O.
What is the InChIKey of 3-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2-oxo-1-pyridinyl]propanethioamide?
The InChIKey is JYRVNSZEWRKPKE-OWOJBTEDSA-N. The full InChI is InChI=1S/C16H15FN2OS/c17-14-5-3-12(4-6-14)1-2-13-7-9-19(16(20)11-13)10-8-15(18)21/h1-7,9,11H,8,10H2,(H2,18,21)/b2-1+.
What are the key properties of 3-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2-oxo-1-pyridinyl]propanethioamide?
3-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2-oxo-1-pyridinyl]propanethioamide has a molecular weight of 302.37 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2-oxo-1-pyridinyl]propanethioamide is sourced from PubChem (CID 82151233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).