3-(4-sulfanylbenzenecarboximidoyl)-4-[2-(trifluoromethyl)anilino]-1H-pyridin-2-one

C19H14F3N3OS — CID 136997374

IUPAC3-(4-sulfanylbenzenecarboximidoyl)-4-[2-(trifluoromethyl)anilino]-1H-pyridin-2-one
SMILES[H]/N=C(\c1ccc(S)cc1)c1c(Nc2ccccc2C(F)(F)F)cc[nH]c1=O
InChIInChI=1S/C19H14F3N3OS/c20-19(21,22)13-3-1-2-4-14(13)25-15-9-10-24-18(26)16(15)17(23)11-5-7-12(27)8-6-11/h1-10,23,27H,(H2,24,25,26)/b23-17+
InChIKeyONHHTGKBWLVOKQ-HAVVHWLPSA-N
MW389.40 g/mol
LogP4.84
Rot. Bonds4

About 3-(4-sulfanylbenzenecarboximidoyl)-4-[2-(trifluoromethyl)anilino]-1H-pyridin-2-one

3-(4-sulfanylbenzenecarboximidoyl)-4-[2-(trifluoromethyl)anilino]-1H-pyridin-2-one (PubChem CID 136997374) has the molecular formula C19H14F3N3OS and a molecular weight of 389.40 g/mol. Its IUPAC name is 3-(4-sulfanylbenzenecarboximidoyl)-4-[2-(trifluoromethyl)anilino]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(4-sulfanylbenzenecarboximidoyl)-4-[2-(trifluoromethyl)anilino]-1H-pyridin-2-one
PubChem CID136997374
Molecular FormulaC19H14F3N3OS
Molecular Weight389.40 g/mol
Exact Mass389.08
IUPAC Name3-(4-sulfanylbenzenecarboximidoyl)-4-[2-(trifluoromethyl)anilino]-1H-pyridin-2-one
SMILES[H]/N=C(\c1ccc(S)cc1)c1c(Nc2ccccc2C(F)(F)F)cc[nH]c1=O
InChIInChI=1S/C19H14F3N3OS/c20-19(21,22)13-3-1-2-4-14(13)25-15-9-10-24-18(26)16(15)17(23)11-5-7-12(27)8-6-11/h1-10,23,27H,(H2,24,25,26)/b23-17+
InChIKeyONHHTGKBWLVOKQ-HAVVHWLPSA-N
XLogP4.84
TPSA68.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 54.84
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 3-(4-sulfanylbenzenecarboximidoyl)-4-[2-(trifluoromethyl)anilino]-1H-pyridin-2-one?
The IUPAC name of 3-(4-sulfanylbenzenecarboximidoyl)-4-[2-(trifluoromethyl)anilino]-1H-pyridin-2-one (CID 136997374) is 3-(4-sulfanylbenzenecarboximidoyl)-4-[2-(trifluoromethyl)anilino]-1H-pyridin-2-one.
What is the SMILES notation for 3-(4-sulfanylbenzenecarboximidoyl)-4-[2-(trifluoromethyl)anilino]-1H-pyridin-2-one?
The canonical SMILES for 3-(4-sulfanylbenzenecarboximidoyl)-4-[2-(trifluoromethyl)anilino]-1H-pyridin-2-one is [H]/N=C(\c1ccc(S)cc1)c1c(Nc2ccccc2C(F)(F)F)cc[nH]c1=O.
What is the InChIKey of 3-(4-sulfanylbenzenecarboximidoyl)-4-[2-(trifluoromethyl)anilino]-1H-pyridin-2-one?
The InChIKey is ONHHTGKBWLVOKQ-HAVVHWLPSA-N. The full InChI is InChI=1S/C19H14F3N3OS/c20-19(21,22)13-3-1-2-4-14(13)25-15-9-10-24-18(26)16(15)17(23)11-5-7-12(27)8-6-11/h1-10,23,27H,(H2,24,25,26)/b23-17+.
What are the key properties of 3-(4-sulfanylbenzenecarboximidoyl)-4-[2-(trifluoromethyl)anilino]-1H-pyridin-2-one?
3-(4-sulfanylbenzenecarboximidoyl)-4-[2-(trifluoromethyl)anilino]-1H-pyridin-2-one has a molecular weight of 389.40 g/mol, XLogP of 4.84, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-sulfanylbenzenecarboximidoyl)-4-[2-(trifluoromethyl)anilino]-1H-pyridin-2-one is sourced from PubChem (CID 136997374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).