1-(3-hydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide

C9H12N2O2S — CID 146452057

IUPAC1-(3-hydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide
SMILESNC(=O)c1cccn(CCCO)c1=S
InChIInChI=1S/C9H12N2O2S/c10-8(13)7-3-1-4-11(9(7)14)5-2-6-12/h1,3-4,12H,2,5-6H2,(H2,10,13)
InChIKeyBQBKWHNQFUGCCY-UHFFFAOYSA-N
MW212.27 g/mol
LogP0.70
Rot. Bonds4

About 1-(3-hydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide

1-(3-hydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide (PubChem CID 146452057) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide
PubChem CID146452057
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name1-(3-hydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide
SMILESNC(=O)c1cccn(CCCO)c1=S
InChIInChI=1S/C9H12N2O2S/c10-8(13)7-3-1-4-11(9(7)14)5-2-6-12/h1,3-4,12H,2,5-6H2,(H2,10,13)
InChIKeyBQBKWHNQFUGCCY-UHFFFAOYSA-N
XLogP0.70
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(3-hydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide?
The IUPAC name of 1-(3-hydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide (CID 146452057) is 1-(3-hydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide.
What is the SMILES notation for 1-(3-hydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide?
The canonical SMILES for 1-(3-hydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide is NC(=O)c1cccn(CCCO)c1=S.
What is the InChIKey of 1-(3-hydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide?
The InChIKey is BQBKWHNQFUGCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c10-8(13)7-3-1-4-11(9(7)14)5-2-6-12/h1,3-4,12H,2,5-6H2,(H2,10,13).
What are the key properties of 1-(3-hydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide?
1-(3-hydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide has a molecular weight of 212.27 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide is sourced from PubChem (CID 146452057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).