2-pyridin-2-yloctanethioamide

C13H20N2S — CID 3038180

IUPAC2-pyridin-2-yloctanethioamide
SMILESCCCCCCC(C(N)=S)c1ccccn1
InChIInChI=1S/C13H20N2S/c1-2-3-4-5-8-11(13(14)16)12-9-6-7-10-15-12/h6-7,9-11H,2-5,8H2,1H3,(H2,14,16)
InChIKeyJUDCCQLEMAWDMQ-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.42
Rot. Bonds7

About 2-pyridin-2-yloctanethioamide

2-pyridin-2-yloctanethioamide (PubChem CID 3038180) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 2-pyridin-2-yloctanethioamide.

Molecular Properties

Compound Name2-pyridin-2-yloctanethioamide
PubChem CID3038180
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name2-pyridin-2-yloctanethioamide
SMILESCCCCCCC(C(N)=S)c1ccccn1
InChIInChI=1S/C13H20N2S/c1-2-3-4-5-8-11(13(14)16)12-9-6-7-10-15-12/h6-7,9-11H,2-5,8H2,1H3,(H2,14,16)
InChIKeyJUDCCQLEMAWDMQ-UHFFFAOYSA-N
XLogP3.42
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.42
H-Bond Donors ≤ 51
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 2-pyridin-2-yloctanethioamide?
The IUPAC name of 2-pyridin-2-yloctanethioamide (CID 3038180) is 2-pyridin-2-yloctanethioamide.
What is the SMILES notation for 2-pyridin-2-yloctanethioamide?
The canonical SMILES for 2-pyridin-2-yloctanethioamide is CCCCCCC(C(N)=S)c1ccccn1.
What is the InChIKey of 2-pyridin-2-yloctanethioamide?
The InChIKey is JUDCCQLEMAWDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-2-3-4-5-8-11(13(14)16)12-9-6-7-10-15-12/h6-7,9-11H,2-5,8H2,1H3,(H2,14,16).
What are the key properties of 2-pyridin-2-yloctanethioamide?
2-pyridin-2-yloctanethioamide has a molecular weight of 236.38 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-yloctanethioamide is sourced from PubChem (CID 3038180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).