N-(2,3-dihydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide

C9H12N2O3S — CID 88537452

IUPACN-(2,3-dihydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESO=C(NCC(O)CO)c1ccc[nH]c1=S
InChIInChI=1S/C9H12N2O3S/c12-5-6(13)4-11-8(14)7-2-1-3-10-9(7)15/h1-3,6,12-13H,4-5H2,(H,10,15)(H,11,14)
InChIKeyLIPFHCSOXYRNOM-UHFFFAOYSA-N
MW228.27 g/mol
LogP-0.17
Rot. Bonds4

About N-(2,3-dihydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide

N-(2,3-dihydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 88537452) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID88537452
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC NameN-(2,3-dihydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESO=C(NCC(O)CO)c1ccc[nH]c1=S
InChIInChI=1S/C9H12N2O3S/c12-5-6(13)4-11-8(14)7-2-1-3-10-9(7)15/h1-3,6,12-13H,4-5H2,(H,10,15)(H,11,14)
InChIKeyLIPFHCSOXYRNOM-UHFFFAOYSA-N
XLogP-0.17
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
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 N-(2,3-dihydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 88537452) is N-(2,3-dihydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide is O=C(NCC(O)CO)c1ccc[nH]c1=S.
What is the InChIKey of N-(2,3-dihydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is LIPFHCSOXYRNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c12-5-6(13)4-11-8(14)7-2-1-3-10-9(7)15/h1-3,6,12-13H,4-5H2,(H,10,15)(H,11,14).
What are the key properties of N-(2,3-dihydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-(2,3-dihydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 228.27 g/mol, XLogP of -0.17, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 88537452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).