4-(quinolin-5-yloxymethyl)pyridine-2-carbothioamide

C16H13N3OS — CID 103044812

IUPAC4-(quinolin-5-yloxymethyl)pyridine-2-carbothioamide
SMILESNC(=S)c1cc(COc2cccc3ncccc23)ccn1
InChIInChI=1S/C16H13N3OS/c17-16(21)14-9-11(6-8-19-14)10-20-15-5-1-4-13-12(15)3-2-7-18-13/h1-9H,10H2,(H2,17,21)
InChIKeyKXRGUKMXZVBNIY-UHFFFAOYSA-N
MW295.37 g/mol
LogP2.84
Rot. Bonds4

About 4-(quinolin-5-yloxymethyl)pyridine-2-carbothioamide

4-(quinolin-5-yloxymethyl)pyridine-2-carbothioamide (PubChem CID 103044812) has the molecular formula C16H13N3OS and a molecular weight of 295.37 g/mol. Its IUPAC name is 4-(quinolin-5-yloxymethyl)pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-(quinolin-5-yloxymethyl)pyridine-2-carbothioamide
PubChem CID103044812
Molecular FormulaC16H13N3OS
Molecular Weight295.37 g/mol
Exact Mass295.08
IUPAC Name4-(quinolin-5-yloxymethyl)pyridine-2-carbothioamide
SMILESNC(=S)c1cc(COc2cccc3ncccc23)ccn1
InChIInChI=1S/C16H13N3OS/c17-16(21)14-9-11(6-8-19-14)10-20-15-5-1-4-13-12(15)3-2-7-18-13/h1-9H,10H2,(H2,17,21)
InChIKeyKXRGUKMXZVBNIY-UHFFFAOYSA-N
XLogP2.84
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 52.84
H-Bond Donors ≤ 51
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 4-(quinolin-5-yloxymethyl)pyridine-2-carbothioamide?
The IUPAC name of 4-(quinolin-5-yloxymethyl)pyridine-2-carbothioamide (CID 103044812) is 4-(quinolin-5-yloxymethyl)pyridine-2-carbothioamide.
What is the SMILES notation for 4-(quinolin-5-yloxymethyl)pyridine-2-carbothioamide?
The canonical SMILES for 4-(quinolin-5-yloxymethyl)pyridine-2-carbothioamide is NC(=S)c1cc(COc2cccc3ncccc23)ccn1.
What is the InChIKey of 4-(quinolin-5-yloxymethyl)pyridine-2-carbothioamide?
The InChIKey is KXRGUKMXZVBNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS/c17-16(21)14-9-11(6-8-19-14)10-20-15-5-1-4-13-12(15)3-2-7-18-13/h1-9H,10H2,(H2,17,21).
What are the key properties of 4-(quinolin-5-yloxymethyl)pyridine-2-carbothioamide?
4-(quinolin-5-yloxymethyl)pyridine-2-carbothioamide has a molecular weight of 295.37 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(quinolin-5-yloxymethyl)pyridine-2-carbothioamide is sourced from PubChem (CID 103044812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).