2-[5-[(2R)-1-methylazepan-2-yl]-2-pyridinyl]ethanethial

C14H20N2S — CID 22092623

IUPAC2-[5-[(2R)-1-methylazepan-2-yl]-2-pyridinyl]ethanethial
SMILESCN1CCCCC[C@@H]1c1ccc(CC=S)nc1
InChIInChI=1S/C14H20N2S/c1-16-9-4-2-3-5-14(16)12-6-7-13(8-10-17)15-11-12/h6-7,10-11,14H,2-5,8-9H2,1H3/t14-/m1/s1
InChIKeyMCFOSLYACITVLN-CQSZACIVSA-N
MW248.39 g/mol
LogP3.17
Rot. Bonds3

About 2-[5-[(2R)-1-methylazepan-2-yl]-2-pyridinyl]ethanethial

2-[5-[(2R)-1-methylazepan-2-yl]-2-pyridinyl]ethanethial (PubChem CID 22092623) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 2-[5-[(2R)-1-methylazepan-2-yl]-2-pyridinyl]ethanethial.

Molecular Properties

Compound Name2-[5-[(2R)-1-methylazepan-2-yl]-2-pyridinyl]ethanethial
PubChem CID22092623
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name2-[5-[(2R)-1-methylazepan-2-yl]-2-pyridinyl]ethanethial
SMILESCN1CCCCC[C@@H]1c1ccc(CC=S)nc1
InChIInChI=1S/C14H20N2S/c1-16-9-4-2-3-5-14(16)12-6-7-13(8-10-17)15-11-12/h6-7,10-11,14H,2-5,8-9H2,1H3/t14-/m1/s1
InChIKeyMCFOSLYACITVLN-CQSZACIVSA-N
XLogP3.17
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-(1-methylpyrrolidin-2-yl)pyridine
CID 5020711
1,3-bis[5-(1-methylpiperidin-2-yl)-2-pyridinyl]urea
CID 23263071
1-methyl-2-phenylazepane
CID 23447707
5-(1-methylpyrrolidin-2-yl)-2-nitrosopyridine
CID 142692087
[2-chloro-5-(1-methylpiperidin-2-yl)-3-pyridinyl]methanamine
CID 115043434
1-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]ethanone
CID 66713611
4-(1-methylpiperidin-2-yl)benzaldehyde
CID 20725622
2-tert-butylsulfanyl-5-(1-methylpyrrolidin-2-yl)pyridine
CID 102542194
5-(1-methylpyrrolidin-2-yl)-2-pyridin-2-ylpyridine
CID 22298167
N-butyl-5-(1-methylpyrrolidin-2-yl)pyridin-2-amine
CID 102540283
6-(1-methylpiperidin-2-yl)pyridazin-3-amine
CID 117105860
tert-butyl N-butan-2-yl-N-[5-(1-methylpiperidin-2-yl)-2-pyridinyl]carbamate
CID 102541066

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2R)-1-methylazepan-2-yl]-2-pyridinyl]ethanethial?
The IUPAC name of 2-[5-[(2R)-1-methylazepan-2-yl]-2-pyridinyl]ethanethial (CID 22092623) is 2-[5-[(2R)-1-methylazepan-2-yl]-2-pyridinyl]ethanethial.
What is the SMILES notation for 2-[5-[(2R)-1-methylazepan-2-yl]-2-pyridinyl]ethanethial?
The canonical SMILES for 2-[5-[(2R)-1-methylazepan-2-yl]-2-pyridinyl]ethanethial is CN1CCCCC[C@@H]1c1ccc(CC=S)nc1.
What is the InChIKey of 2-[5-[(2R)-1-methylazepan-2-yl]-2-pyridinyl]ethanethial?
The InChIKey is MCFOSLYACITVLN-CQSZACIVSA-N. The full InChI is InChI=1S/C14H20N2S/c1-16-9-4-2-3-5-14(16)12-6-7-13(8-10-17)15-11-12/h6-7,10-11,14H,2-5,8-9H2,1H3/t14-/m1/s1.
What are the key properties of 2-[5-[(2R)-1-methylazepan-2-yl]-2-pyridinyl]ethanethial?
2-[5-[(2R)-1-methylazepan-2-yl]-2-pyridinyl]ethanethial has a molecular weight of 248.39 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2R)-1-methylazepan-2-yl]-2-pyridinyl]ethanethial is sourced from PubChem (CID 22092623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).