5-(ethanethioylamino)pyridine-2-carboxylic acid

C8H8N2O2S — CID 5278293

IUPAC5-(ethanethioylamino)pyridine-2-carboxylic acid
SMILESCC(=S)Nc1ccc(C(=O)O)nc1
InChIInChI=1S/C8H8N2O2S/c1-5(13)10-6-2-3-7(8(11)12)9-4-6/h2-4H,1H3,(H,10,13)(H,11,12)
InChIKeyFCIBDHZQJWBLQO-UHFFFAOYSA-N
MW196.23 g/mol
LogP1.54
Rot. Bonds2

About 5-(ethanethioylamino)pyridine-2-carboxylic acid

5-(ethanethioylamino)pyridine-2-carboxylic acid (PubChem CID 5278293) has the molecular formula C8H8N2O2S and a molecular weight of 196.23 g/mol. Its IUPAC name is 5-(ethanethioylamino)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(ethanethioylamino)pyridine-2-carboxylic acid
PubChem CID5278293
Molecular FormulaC8H8N2O2S
Molecular Weight196.23 g/mol
Exact Mass196.03
IUPAC Name5-(ethanethioylamino)pyridine-2-carboxylic acid
SMILESCC(=S)Nc1ccc(C(=O)O)nc1
InChIInChI=1S/C8H8N2O2S/c1-5(13)10-6-2-3-7(8(11)12)9-4-6/h2-4H,1H3,(H,10,13)(H,11,12)
InChIKeyFCIBDHZQJWBLQO-UHFFFAOYSA-N
XLogP1.54
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-(ethanethioylamino)pyridine-2-carboxylic acid?
The IUPAC name of 5-(ethanethioylamino)pyridine-2-carboxylic acid (CID 5278293) is 5-(ethanethioylamino)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-(ethanethioylamino)pyridine-2-carboxylic acid?
The canonical SMILES for 5-(ethanethioylamino)pyridine-2-carboxylic acid is CC(=S)Nc1ccc(C(=O)O)nc1.
What is the InChIKey of 5-(ethanethioylamino)pyridine-2-carboxylic acid?
The InChIKey is FCIBDHZQJWBLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2S/c1-5(13)10-6-2-3-7(8(11)12)9-4-6/h2-4H,1H3,(H,10,13)(H,11,12).
What are the key properties of 5-(ethanethioylamino)pyridine-2-carboxylic acid?
5-(ethanethioylamino)pyridine-2-carboxylic acid has a molecular weight of 196.23 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethanethioylamino)pyridine-2-carboxylic acid is sourced from PubChem (CID 5278293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).