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

C10H14N2O2S — CID 111433753

IUPACN-(3-hydroxybutyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCC(O)CCNC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C10H14N2O2S/c1-7(13)4-6-11-9(14)8-3-2-5-12-10(8)15/h2-3,5,7,13H,4,6H2,1H3,(H,11,14)(H,12,15)
InChIKeyICEYIAUPYJEPDJ-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.24
Rot. Bonds4

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

N-(3-hydroxybutyl)-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 111433753) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is N-(3-hydroxybutyl)-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxybutyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID111433753
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC NameN-(3-hydroxybutyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCC(O)CCNC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C10H14N2O2S/c1-7(13)4-6-11-9(14)8-3-2-5-12-10(8)15/h2-3,5,7,13H,4,6H2,1H3,(H,11,14)(H,12,15)
InChIKeyICEYIAUPYJEPDJ-UHFFFAOYSA-N
XLogP1.24
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(3-hydroxybutyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-(3-hydroxybutyl)-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 111433753) is N-(3-hydroxybutyl)-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-(3-hydroxybutyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-(3-hydroxybutyl)-2-sulfanylidene-1H-pyridine-3-carboxamide is CC(O)CCNC(=O)c1ccc[nH]c1=S.
What is the InChIKey of N-(3-hydroxybutyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is ICEYIAUPYJEPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-7(13)4-6-11-9(14)8-3-2-5-12-10(8)15/h2-3,5,7,13H,4,6H2,1H3,(H,11,14)(H,12,15).
What are the key properties of N-(3-hydroxybutyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-(3-hydroxybutyl)-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 226.30 g/mol, XLogP of 1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxybutyl)-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 111433753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).