2-(2,4-difluorophenyl)-N-(5-methyl-4-methylidene-3H-pyridin-2-yl)ethanethioamide

C15H14F2N2S — CID 89324735

IUPAC2-(2,4-difluorophenyl)-N-(5-methyl-4-methylidene-3H-pyridin-2-yl)ethanethioamide
SMILESC=C1CC(NC(=S)Cc2ccc(F)cc2F)=NC=C1C
InChIInChI=1S/C15H14F2N2S/c1-9-5-14(18-8-10(9)2)19-15(20)6-11-3-4-12(16)7-13(11)17/h3-4,7-8H,1,5-6H2,2H3,(H,18,19,20)
InChIKeyXRQJJNPCJZHEDI-UHFFFAOYSA-N
MW292.35 g/mol
LogP3.69
Rot. Bonds2

About 2-(2,4-difluorophenyl)-N-(5-methyl-4-methylidene-3H-pyridin-2-yl)ethanethioamide

2-(2,4-difluorophenyl)-N-(5-methyl-4-methylidene-3H-pyridin-2-yl)ethanethioamide (PubChem CID 89324735) has the molecular formula C15H14F2N2S and a molecular weight of 292.35 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-N-(5-methyl-4-methylidene-3H-pyridin-2-yl)ethanethioamide.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-N-(5-methyl-4-methylidene-3H-pyridin-2-yl)ethanethioamide
PubChem CID89324735
Molecular FormulaC15H14F2N2S
Molecular Weight292.35 g/mol
Exact Mass292.08
IUPAC Name2-(2,4-difluorophenyl)-N-(5-methyl-4-methylidene-3H-pyridin-2-yl)ethanethioamide
SMILESC=C1CC(NC(=S)Cc2ccc(F)cc2F)=NC=C1C
InChIInChI=1S/C15H14F2N2S/c1-9-5-14(18-8-10(9)2)19-15(20)6-11-3-4-12(16)7-13(11)17/h3-4,7-8H,1,5-6H2,2H3,(H,18,19,20)
InChIKeyXRQJJNPCJZHEDI-UHFFFAOYSA-N
XLogP3.69
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 53.69
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-(2,4-difluorophenyl)-N-(5-methyl-4-methylidene-3H-pyridin-2-yl)ethanethioamide?
The IUPAC name of 2-(2,4-difluorophenyl)-N-(5-methyl-4-methylidene-3H-pyridin-2-yl)ethanethioamide (CID 89324735) is 2-(2,4-difluorophenyl)-N-(5-methyl-4-methylidene-3H-pyridin-2-yl)ethanethioamide.
What is the SMILES notation for 2-(2,4-difluorophenyl)-N-(5-methyl-4-methylidene-3H-pyridin-2-yl)ethanethioamide?
The canonical SMILES for 2-(2,4-difluorophenyl)-N-(5-methyl-4-methylidene-3H-pyridin-2-yl)ethanethioamide is C=C1CC(NC(=S)Cc2ccc(F)cc2F)=NC=C1C.
What is the InChIKey of 2-(2,4-difluorophenyl)-N-(5-methyl-4-methylidene-3H-pyridin-2-yl)ethanethioamide?
The InChIKey is XRQJJNPCJZHEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2S/c1-9-5-14(18-8-10(9)2)19-15(20)6-11-3-4-12(16)7-13(11)17/h3-4,7-8H,1,5-6H2,2H3,(H,18,19,20).
What are the key properties of 2-(2,4-difluorophenyl)-N-(5-methyl-4-methylidene-3H-pyridin-2-yl)ethanethioamide?
2-(2,4-difluorophenyl)-N-(5-methyl-4-methylidene-3H-pyridin-2-yl)ethanethioamide has a molecular weight of 292.35 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-N-(5-methyl-4-methylidene-3H-pyridin-2-yl)ethanethioamide is sourced from PubChem (CID 89324735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).