4-(2,6-difluoroanilino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one

C18H13F2N3OS — CID 136997345

IUPAC4-(2,6-difluoroanilino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one
SMILES[H]/N=C(\c1ccc(S)cc1)c1c(Nc2c(F)cccc2F)cc[nH]c1=O
InChIInChI=1S/C18H13F2N3OS/c19-12-2-1-3-13(20)17(12)23-14-8-9-22-18(24)15(14)16(21)10-4-6-11(25)7-5-10/h1-9,21,25H,(H2,22,23,24)/b21-16+
InChIKeyWRKCDTBSGLOLCP-LTGZKZEYSA-N
MW357.39 g/mol
LogP4.10
Rot. Bonds4

About 4-(2,6-difluoroanilino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one

4-(2,6-difluoroanilino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one (PubChem CID 136997345) has the molecular formula C18H13F2N3OS and a molecular weight of 357.39 g/mol. Its IUPAC name is 4-(2,6-difluoroanilino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-(2,6-difluoroanilino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one
PubChem CID136997345
Molecular FormulaC18H13F2N3OS
Molecular Weight357.39 g/mol
Exact Mass357.07
IUPAC Name4-(2,6-difluoroanilino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one
SMILES[H]/N=C(\c1ccc(S)cc1)c1c(Nc2c(F)cccc2F)cc[nH]c1=O
InChIInChI=1S/C18H13F2N3OS/c19-12-2-1-3-13(20)17(12)23-14-8-9-22-18(24)15(14)16(21)10-4-6-11(25)7-5-10/h1-9,21,25H,(H2,22,23,24)/b21-16+
InChIKeyWRKCDTBSGLOLCP-LTGZKZEYSA-N
XLogP4.10
TPSA68.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-difluoroanilino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one?
The IUPAC name of 4-(2,6-difluoroanilino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one (CID 136997345) is 4-(2,6-difluoroanilino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one.
What is the SMILES notation for 4-(2,6-difluoroanilino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one?
The canonical SMILES for 4-(2,6-difluoroanilino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one is [H]/N=C(\c1ccc(S)cc1)c1c(Nc2c(F)cccc2F)cc[nH]c1=O.
What is the InChIKey of 4-(2,6-difluoroanilino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one?
The InChIKey is WRKCDTBSGLOLCP-LTGZKZEYSA-N. The full InChI is InChI=1S/C18H13F2N3OS/c19-12-2-1-3-13(20)17(12)23-14-8-9-22-18(24)15(14)16(21)10-4-6-11(25)7-5-10/h1-9,21,25H,(H2,22,23,24)/b21-16+.
What are the key properties of 4-(2,6-difluoroanilino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one?
4-(2,6-difluoroanilino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one has a molecular weight of 357.39 g/mol, XLogP of 4.10, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluoroanilino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one is sourced from PubChem (CID 136997345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).