[C-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-N-(pyridine-4-carboximidoyl)carbonimidoyl]oxidanium

C18H13F3N3OS+ — CID 143909992

IUPAC[C-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-N-(pyridine-4-carboximidoyl)carbonimidoyl]oxidanium
SMILES[H]/N=C(/N=C(\[OH2+])c1cc(-c2ccccc2)c(C(F)(F)F)s1)c1ccncc1
InChIInChI=1S/C18H12F3N3OS/c19-18(20,21)15-13(11-4-2-1-3-5-11)10-14(26-15)17(25)24-16(22)12-6-8-23-9-7-12/h1-10H,(H2,22,24,25)/p+1
InChIKeyAWLWUQSZNIFKIH-UHFFFAOYSA-O
MW376.38 g/mol
LogP4.33
Rot. Bonds3

About [C-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-N-(pyridine-4-carboximidoyl)carbonimidoyl]oxidanium

[C-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-N-(pyridine-4-carboximidoyl)carbonimidoyl]oxidanium (PubChem CID 143909992) has the molecular formula C18H13F3N3OS+ and a molecular weight of 376.38 g/mol. Its IUPAC name is [C-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-N-(pyridine-4-carboximidoyl)carbonimidoyl]oxidanium.

Molecular Properties

Compound Name[C-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-N-(pyridine-4-carboximidoyl)carbonimidoyl]oxidanium
PubChem CID143909992
Molecular FormulaC18H13F3N3OS+
Molecular Weight376.38 g/mol
Exact Mass376.07
IUPAC Name[C-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-N-(pyridine-4-carboximidoyl)carbonimidoyl]oxidanium
SMILES[H]/N=C(/N=C(\[OH2+])c1cc(-c2ccccc2)c(C(F)(F)F)s1)c1ccncc1
InChIInChI=1S/C18H12F3N3OS/c19-18(20,21)15-13(11-4-2-1-3-5-11)10-14(26-15)17(25)24-16(22)12-6-8-23-9-7-12/h1-10H,(H2,22,24,25)/p+1
InChIKeyAWLWUQSZNIFKIH-UHFFFAOYSA-O
XLogP4.33
TPSA72.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [C-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-N-(pyridine-4-carboximidoyl)carbonimidoyl]oxidanium?
The IUPAC name of [C-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-N-(pyridine-4-carboximidoyl)carbonimidoyl]oxidanium (CID 143909992) is [C-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-N-(pyridine-4-carboximidoyl)carbonimidoyl]oxidanium.
What is the SMILES notation for [C-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-N-(pyridine-4-carboximidoyl)carbonimidoyl]oxidanium?
The canonical SMILES for [C-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-N-(pyridine-4-carboximidoyl)carbonimidoyl]oxidanium is [H]/N=C(/N=C(\[OH2+])c1cc(-c2ccccc2)c(C(F)(F)F)s1)c1ccncc1.
What is the InChIKey of [C-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-N-(pyridine-4-carboximidoyl)carbonimidoyl]oxidanium?
The InChIKey is AWLWUQSZNIFKIH-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H12F3N3OS/c19-18(20,21)15-13(11-4-2-1-3-5-11)10-14(26-15)17(25)24-16(22)12-6-8-23-9-7-12/h1-10H,(H2,22,24,25)/p+1.
What are the key properties of [C-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-N-(pyridine-4-carboximidoyl)carbonimidoyl]oxidanium?
[C-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-N-(pyridine-4-carboximidoyl)carbonimidoyl]oxidanium has a molecular weight of 376.38 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [C-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-N-(pyridine-4-carboximidoyl)carbonimidoyl]oxidanium is sourced from PubChem (CID 143909992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).