N-pentyl-2-sulfanylidene-1H-pyridine-3-carboxamide

C11H16N2OS — CID 4117618

IUPACN-pentyl-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCCCCCNC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C11H16N2OS/c1-2-3-4-7-12-10(14)9-6-5-8-13-11(9)15/h5-6,8H,2-4,7H2,1H3,(H,12,14)(H,13,15)
InChIKeyMDEAINCIALUBQO-UHFFFAOYSA-N
MW224.33 g/mol
LogP2.66
Rot. Bonds5

About N-pentyl-2-sulfanylidene-1H-pyridine-3-carboxamide

N-pentyl-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 4117618) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is N-pentyl-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-pentyl-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID4117618
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC NameN-pentyl-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCCCCCNC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C11H16N2OS/c1-2-3-4-7-12-10(14)9-6-5-8-13-11(9)15/h5-6,8H,2-4,7H2,1H3,(H,12,14)(H,13,15)
InChIKeyMDEAINCIALUBQO-UHFFFAOYSA-N
XLogP2.66
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-pentyl-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-pentyl-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 4117618) is N-pentyl-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-pentyl-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-pentyl-2-sulfanylidene-1H-pyridine-3-carboxamide is CCCCCNC(=O)c1ccc[nH]c1=S.
What is the InChIKey of N-pentyl-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is MDEAINCIALUBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-2-3-4-7-12-10(14)9-6-5-8-13-11(9)15/h5-6,8H,2-4,7H2,1H3,(H,12,14)(H,13,15).
What are the key properties of N-pentyl-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-pentyl-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 224.33 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentyl-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 4117618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).