1-octyl-2-sulfanylidenepyridine-3-carboxamide

C14H22N2OS — CID 146452062

IUPAC1-octyl-2-sulfanylidenepyridine-3-carboxamide
SMILESCCCCCCCCn1cccc(C(N)=O)c1=S
InChIInChI=1S/C14H22N2OS/c1-2-3-4-5-6-7-10-16-11-8-9-12(13(15)17)14(16)18/h8-9,11H,2-7,10H2,1H3,(H2,15,17)
InChIKeyADQOZAZJOVATRC-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.68
Rot. Bonds8

About 1-octyl-2-sulfanylidenepyridine-3-carboxamide

1-octyl-2-sulfanylidenepyridine-3-carboxamide (PubChem CID 146452062) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 1-octyl-2-sulfanylidenepyridine-3-carboxamide.

Molecular Properties

Compound Name1-octyl-2-sulfanylidenepyridine-3-carboxamide
PubChem CID146452062
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name1-octyl-2-sulfanylidenepyridine-3-carboxamide
SMILESCCCCCCCCn1cccc(C(N)=O)c1=S
InChIInChI=1S/C14H22N2OS/c1-2-3-4-5-6-7-10-16-11-8-9-12(13(15)17)14(16)18/h8-9,11H,2-7,10H2,1H3,(H2,15,17)
InChIKeyADQOZAZJOVATRC-UHFFFAOYSA-N
XLogP3.68
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-octyl-2-sulfanylidenepyridine-3-carboxamide?
The IUPAC name of 1-octyl-2-sulfanylidenepyridine-3-carboxamide (CID 146452062) is 1-octyl-2-sulfanylidenepyridine-3-carboxamide.
What is the SMILES notation for 1-octyl-2-sulfanylidenepyridine-3-carboxamide?
The canonical SMILES for 1-octyl-2-sulfanylidenepyridine-3-carboxamide is CCCCCCCCn1cccc(C(N)=O)c1=S.
What is the InChIKey of 1-octyl-2-sulfanylidenepyridine-3-carboxamide?
The InChIKey is ADQOZAZJOVATRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-2-3-4-5-6-7-10-16-11-8-9-12(13(15)17)14(16)18/h8-9,11H,2-7,10H2,1H3,(H2,15,17).
What are the key properties of 1-octyl-2-sulfanylidenepyridine-3-carboxamide?
1-octyl-2-sulfanylidenepyridine-3-carboxamide has a molecular weight of 266.41 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-2-sulfanylidenepyridine-3-carboxamide is sourced from PubChem (CID 146452062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).