2-phenyl-N-(pyridin-2-ylcarbamothioyl)quinoline-4-carboxamide

C22H16N4OS — CID 996677

IUPAC2-phenyl-N-(pyridin-2-ylcarbamothioyl)quinoline-4-carboxamide
SMILESO=C(NC(=S)Nc1ccccn1)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C22H16N4OS/c27-21(26-22(28)25-20-12-6-7-13-23-20)17-14-19(15-8-2-1-3-9-15)24-18-11-5-4-10-16(17)18/h1-14H,(H2,23,25,26,27,28)
InChIKeyCTNJRJUPAFZLNL-UHFFFAOYSA-N
MW384.46 g/mol
LogP4.42
Rot. Bonds3

About 2-phenyl-N-(pyridin-2-ylcarbamothioyl)quinoline-4-carboxamide

2-phenyl-N-(pyridin-2-ylcarbamothioyl)quinoline-4-carboxamide (PubChem CID 996677) has the molecular formula C22H16N4OS and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-phenyl-N-(pyridin-2-ylcarbamothioyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-phenyl-N-(pyridin-2-ylcarbamothioyl)quinoline-4-carboxamide
PubChem CID996677
Molecular FormulaC22H16N4OS
Molecular Weight384.46 g/mol
Exact Mass384.10
IUPAC Name2-phenyl-N-(pyridin-2-ylcarbamothioyl)quinoline-4-carboxamide
SMILESO=C(NC(=S)Nc1ccccn1)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C22H16N4OS/c27-21(26-22(28)25-20-12-6-7-13-23-20)17-14-19(15-8-2-1-3-9-15)24-18-11-5-4-10-16(17)18/h1-14H,(H2,23,25,26,27,28)
InChIKeyCTNJRJUPAFZLNL-UHFFFAOYSA-N
XLogP4.42
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-phenyl-N-(pyridin-2-ylcarbamothioyl)quinoline-4-carboxamide?
The IUPAC name of 2-phenyl-N-(pyridin-2-ylcarbamothioyl)quinoline-4-carboxamide (CID 996677) is 2-phenyl-N-(pyridin-2-ylcarbamothioyl)quinoline-4-carboxamide.
What is the SMILES notation for 2-phenyl-N-(pyridin-2-ylcarbamothioyl)quinoline-4-carboxamide?
The canonical SMILES for 2-phenyl-N-(pyridin-2-ylcarbamothioyl)quinoline-4-carboxamide is O=C(NC(=S)Nc1ccccn1)c1cc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of 2-phenyl-N-(pyridin-2-ylcarbamothioyl)quinoline-4-carboxamide?
The InChIKey is CTNJRJUPAFZLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4OS/c27-21(26-22(28)25-20-12-6-7-13-23-20)17-14-19(15-8-2-1-3-9-15)24-18-11-5-4-10-16(17)18/h1-14H,(H2,23,25,26,27,28).
What are the key properties of 2-phenyl-N-(pyridin-2-ylcarbamothioyl)quinoline-4-carboxamide?
2-phenyl-N-(pyridin-2-ylcarbamothioyl)quinoline-4-carboxamide has a molecular weight of 384.46 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-(pyridin-2-ylcarbamothioyl)quinoline-4-carboxamide is sourced from PubChem (CID 996677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).