2-(azepan-1-yl)-1-(thian-4-yl)ethanamine

C13H26N2S — CID 117238618

IUPAC2-(azepan-1-yl)-1-(thian-4-yl)ethanamine
SMILESNC(CN1CCCCCC1)C1CCSCC1
InChIInChI=1S/C13H26N2S/c14-13(12-5-9-16-10-6-12)11-15-7-3-1-2-4-8-15/h12-13H,1-11,14H2
InChIKeyJOEZOSMKOQIACZ-UHFFFAOYSA-N
MW242.43 g/mol
LogP2.33
Rot. Bonds3

About 2-(azepan-1-yl)-1-(thian-4-yl)ethanamine

2-(azepan-1-yl)-1-(thian-4-yl)ethanamine (PubChem CID 117238618) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-(thian-4-yl)ethanamine.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-(thian-4-yl)ethanamine
PubChem CID117238618
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC Name2-(azepan-1-yl)-1-(thian-4-yl)ethanamine
SMILESNC(CN1CCCCCC1)C1CCSCC1
InChIInChI=1S/C13H26N2S/c14-13(12-5-9-16-10-6-12)11-15-7-3-1-2-4-8-15/h12-13H,1-11,14H2
InChIKeyJOEZOSMKOQIACZ-UHFFFAOYSA-N
XLogP2.33
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopentyl-2-piperidin-1-ylethanamine
CID 82399234
2-(4-methylpiperazin-1-yl)-1-(thian-4-yl)ethanamine
CID 117238656
2-(azepan-1-yl)-1-(1-methylpiperidin-4-yl)ethanamine
CID 117238621
2-(azepan-1-yl)-1-(1-propan-2-ylpiperidin-4-yl)ethanamine
CID 117238624
3-piperidin-1-yl-2-(thian-4-yl)propan-1-ol
CID 117239096
1-cyclohexyl-2-(4-ethylpiperazin-1-yl)ethanamine
CID 104744254
2-(4-cyclopentylpiperazin-1-yl)-1-cyclopropylethanamine
CID 63914772
1-cyclohexyl-2-(4-propan-2-ylpiperazin-1-yl)ethanamine
CID 113448062
1-cyclopentyl-2-(1,4-oxazepan-4-yl)ethanamine
CID 104746036
3-(azepan-1-yl)-2-(thiolan-3-yl)propanoic acid
CID 117238165
1-cyclopropyl-3-piperidin-1-ylpropan-2-amine
CID 82407506
methyl 3-(azepan-1-yl)-2-(thiolan-3-yl)propanoate
CID 117238166

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-(thian-4-yl)ethanamine?
The IUPAC name of 2-(azepan-1-yl)-1-(thian-4-yl)ethanamine (CID 117238618) is 2-(azepan-1-yl)-1-(thian-4-yl)ethanamine.
What is the SMILES notation for 2-(azepan-1-yl)-1-(thian-4-yl)ethanamine?
The canonical SMILES for 2-(azepan-1-yl)-1-(thian-4-yl)ethanamine is NC(CN1CCCCCC1)C1CCSCC1.
What is the InChIKey of 2-(azepan-1-yl)-1-(thian-4-yl)ethanamine?
The InChIKey is JOEZOSMKOQIACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2S/c14-13(12-5-9-16-10-6-12)11-15-7-3-1-2-4-8-15/h12-13H,1-11,14H2.
What are the key properties of 2-(azepan-1-yl)-1-(thian-4-yl)ethanamine?
2-(azepan-1-yl)-1-(thian-4-yl)ethanamine has a molecular weight of 242.43 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-(thian-4-yl)ethanamine is sourced from PubChem (CID 117238618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).