2-(3-oxo-2,4-dihydroquinoxalin-1-yl)pyridine-3-carbothioamide

C14H12N4OS — CID 28822400

IUPAC2-(3-oxo-2,4-dihydroquinoxalin-1-yl)pyridine-3-carbothioamide
SMILESNC(=S)c1cccnc1N1CC(=O)Nc2ccccc21
InChIInChI=1S/C14H12N4OS/c15-13(20)9-4-3-7-16-14(9)18-8-12(19)17-10-5-1-2-6-11(10)18/h1-7H,8H2,(H2,15,20)(H,17,19)
InChIKeyOYKQMVMTMQHAMR-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.81
Rot. Bonds2

About 2-(3-oxo-2,4-dihydroquinoxalin-1-yl)pyridine-3-carbothioamide

2-(3-oxo-2,4-dihydroquinoxalin-1-yl)pyridine-3-carbothioamide (PubChem CID 28822400) has the molecular formula C14H12N4OS and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-(3-oxo-2,4-dihydroquinoxalin-1-yl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(3-oxo-2,4-dihydroquinoxalin-1-yl)pyridine-3-carbothioamide
PubChem CID28822400
Molecular FormulaC14H12N4OS
Molecular Weight284.34 g/mol
Exact Mass284.07
IUPAC Name2-(3-oxo-2,4-dihydroquinoxalin-1-yl)pyridine-3-carbothioamide
SMILESNC(=S)c1cccnc1N1CC(=O)Nc2ccccc21
InChIInChI=1S/C14H12N4OS/c15-13(20)9-4-3-7-16-14(9)18-8-12(19)17-10-5-1-2-6-11(10)18/h1-7H,8H2,(H2,15,20)(H,17,19)
InChIKeyOYKQMVMTMQHAMR-UHFFFAOYSA-N
XLogP1.81
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.81
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-(3-oxo-2,4-dihydroquinoxalin-1-yl)pyridine-3-carbothioamide?
The IUPAC name of 2-(3-oxo-2,4-dihydroquinoxalin-1-yl)pyridine-3-carbothioamide (CID 28822400) is 2-(3-oxo-2,4-dihydroquinoxalin-1-yl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-(3-oxo-2,4-dihydroquinoxalin-1-yl)pyridine-3-carbothioamide?
The canonical SMILES for 2-(3-oxo-2,4-dihydroquinoxalin-1-yl)pyridine-3-carbothioamide is NC(=S)c1cccnc1N1CC(=O)Nc2ccccc21.
What is the InChIKey of 2-(3-oxo-2,4-dihydroquinoxalin-1-yl)pyridine-3-carbothioamide?
The InChIKey is OYKQMVMTMQHAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4OS/c15-13(20)9-4-3-7-16-14(9)18-8-12(19)17-10-5-1-2-6-11(10)18/h1-7H,8H2,(H2,15,20)(H,17,19).
What are the key properties of 2-(3-oxo-2,4-dihydroquinoxalin-1-yl)pyridine-3-carbothioamide?
2-(3-oxo-2,4-dihydroquinoxalin-1-yl)pyridine-3-carbothioamide has a molecular weight of 284.34 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-2,4-dihydroquinoxalin-1-yl)pyridine-3-carbothioamide is sourced from PubChem (CID 28822400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).