1-(2,3-dihydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide

C9H12N2O3S — CID 146452051

IUPAC1-(2,3-dihydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide
SMILESNC(=O)c1cccn(CC(O)CO)c1=S
InChIInChI=1S/C9H12N2O3S/c10-8(14)7-2-1-3-11(9(7)15)4-6(13)5-12/h1-3,6,12-13H,4-5H2,(H2,10,14)
InChIKeyPKOCFVDNHJDJDG-UHFFFAOYSA-N
MW228.27 g/mol
LogP-0.33
Rot. Bonds4

About 1-(2,3-dihydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide

1-(2,3-dihydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide (PubChem CID 146452051) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 1-(2,3-dihydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide
PubChem CID146452051
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name1-(2,3-dihydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide
SMILESNC(=O)c1cccn(CC(O)CO)c1=S
InChIInChI=1S/C9H12N2O3S/c10-8(14)7-2-1-3-11(9(7)15)4-6(13)5-12/h1-3,6,12-13H,4-5H2,(H2,10,14)
InChIKeyPKOCFVDNHJDJDG-UHFFFAOYSA-N
XLogP-0.33
TPSA88.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-(2,3-dihydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide?
The IUPAC name of 1-(2,3-dihydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide (CID 146452051) is 1-(2,3-dihydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide.
What is the SMILES notation for 1-(2,3-dihydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide?
The canonical SMILES for 1-(2,3-dihydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide is NC(=O)c1cccn(CC(O)CO)c1=S.
What is the InChIKey of 1-(2,3-dihydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide?
The InChIKey is PKOCFVDNHJDJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c10-8(14)7-2-1-3-11(9(7)15)4-6(13)5-12/h1-3,6,12-13H,4-5H2,(H2,10,14).
What are the key properties of 1-(2,3-dihydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide?
1-(2,3-dihydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide has a molecular weight of 228.27 g/mol, XLogP of -0.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxypropyl)-2-sulfanylidenepyridine-3-carboxamide is sourced from PubChem (CID 146452051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).