2-chloro-N-(2-sulfanylethyl)pyridine-3-carboxamide

C8H9ClN2OS — CID 170601971

IUPAC2-chloro-N-(2-sulfanylethyl)pyridine-3-carboxamide
SMILESO=C(NCCS)c1cccnc1Cl
InChIInChI=1S/C8H9ClN2OS/c9-7-6(2-1-3-10-7)8(12)11-4-5-13/h1-3,13H,4-5H2,(H,11,12)
InChIKeyASKDTZCVAHDSQF-UHFFFAOYSA-N
MW216.69 g/mol
LogP1.39
Rot. Bonds3

About 2-chloro-N-(2-sulfanylethyl)pyridine-3-carboxamide

2-chloro-N-(2-sulfanylethyl)pyridine-3-carboxamide (PubChem CID 170601971) has the molecular formula C8H9ClN2OS and a molecular weight of 216.69 g/mol. Its IUPAC name is 2-chloro-N-(2-sulfanylethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(2-sulfanylethyl)pyridine-3-carboxamide
PubChem CID170601971
Molecular FormulaC8H9ClN2OS
Molecular Weight216.69 g/mol
Exact Mass216.01
IUPAC Name2-chloro-N-(2-sulfanylethyl)pyridine-3-carboxamide
SMILESO=C(NCCS)c1cccnc1Cl
InChIInChI=1S/C8H9ClN2OS/c9-7-6(2-1-3-10-7)8(12)11-4-5-13/h1-3,13H,4-5H2,(H,11,12)
InChIKeyASKDTZCVAHDSQF-UHFFFAOYSA-N
XLogP1.39
TPSA41.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-sulfanylethyl)pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-(2-sulfanylethyl)pyridine-3-carboxamide (CID 170601971) is 2-chloro-N-(2-sulfanylethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-(2-sulfanylethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-(2-sulfanylethyl)pyridine-3-carboxamide is O=C(NCCS)c1cccnc1Cl.
What is the InChIKey of 2-chloro-N-(2-sulfanylethyl)pyridine-3-carboxamide?
The InChIKey is ASKDTZCVAHDSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2OS/c9-7-6(2-1-3-10-7)8(12)11-4-5-13/h1-3,13H,4-5H2,(H,11,12).
What are the key properties of 2-chloro-N-(2-sulfanylethyl)pyridine-3-carboxamide?
2-chloro-N-(2-sulfanylethyl)pyridine-3-carboxamide has a molecular weight of 216.69 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-sulfanylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 170601971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).