N-(2-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide

C9H12N2O2S — CID 110886952

IUPACN-(2-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCC(O)CNC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C9H12N2O2S/c1-6(12)5-11-8(13)7-3-2-4-10-9(7)14/h2-4,6,12H,5H2,1H3,(H,10,14)(H,11,13)
InChIKeyTUYWEVVDLYPKAH-UHFFFAOYSA-N
MW212.27 g/mol
LogP0.85
Rot. Bonds3

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

N-(2-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 110886952) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is N-(2-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID110886952
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC NameN-(2-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCC(O)CNC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C9H12N2O2S/c1-6(12)5-11-8(13)7-3-2-4-10-9(7)14/h2-4,6,12H,5H2,1H3,(H,10,14)(H,11,13)
InChIKeyTUYWEVVDLYPKAH-UHFFFAOYSA-N
XLogP0.85
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-2-phenylsulfanylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 96567887
N-(3-hydroxy-4-methylpentyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 111461175
N-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 111422579
N-(2-ethylhexyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 42941260
N-[(2S)-2-(diethylamino)-2-phenylethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 25482491
N-(2-aminoethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 130634637
N-(4-hydroxy-3,3-dimethyl-2-phenylbutyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 102560447
N-[(2R)-4-hydroxy-3,3-dimethyl-2-phenylbutyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 99696573
N-(2-hydroxypropyl)-1H-indole-4-carboxamide
CID 43501200
N-[(2S)-2-hydroxypropyl]-1H-indole-7-carboxamide
CID 83030773
N-[(2S)-2-(2-chlorophenyl)-2-methoxyethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 99634092
N-[(2R)-2-hydroxypropyl]-2-methyl-1H-pyrrole-3-carboxamide
CID 130678662

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-(2-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 110886952) is N-(2-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-(2-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-(2-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide is CC(O)CNC(=O)c1ccc[nH]c1=S.
What is the InChIKey of N-(2-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is TUYWEVVDLYPKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-6(12)5-11-8(13)7-3-2-4-10-9(7)14/h2-4,6,12H,5H2,1H3,(H,10,14)(H,11,13).
What are the key properties of N-(2-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-(2-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 212.27 g/mol, XLogP of 0.85, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 110886952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).