2-(1,4-thiazepan-4-yl)ethanamine

C7H16N2S — CID 61418622

IUPAC2-(1,4-thiazepan-4-yl)ethanamine
SMILESNCCN1CCCSCC1
InChIInChI=1S/C7H16N2S/c8-2-4-9-3-1-6-10-7-5-9/h1-8H2
InChIKeyBJKKOCDIYRQMJO-UHFFFAOYSA-N
MW160.29 g/mol
LogP0.38
Rot. Bonds2

About 2-(1,4-thiazepan-4-yl)ethanamine

2-(1,4-thiazepan-4-yl)ethanamine (PubChem CID 61418622) has the molecular formula C7H16N2S and a molecular weight of 160.29 g/mol. Its IUPAC name is 2-(1,4-thiazepan-4-yl)ethanamine.

Molecular Properties

Compound Name2-(1,4-thiazepan-4-yl)ethanamine
PubChem CID61418622
Molecular FormulaC7H16N2S
Molecular Weight160.29 g/mol
Exact Mass160.10
IUPAC Name2-(1,4-thiazepan-4-yl)ethanamine
SMILESNCCN1CCCSCC1
InChIInChI=1S/C7H16N2S/c8-2-4-9-3-1-6-10-7-5-9/h1-8H2
InChIKeyBJKKOCDIYRQMJO-UHFFFAOYSA-N
XLogP0.38
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.29
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-thiazepan-4-yl)ethanamine?
The IUPAC name of 2-(1,4-thiazepan-4-yl)ethanamine (CID 61418622) is 2-(1,4-thiazepan-4-yl)ethanamine.
What is the SMILES notation for 2-(1,4-thiazepan-4-yl)ethanamine?
The canonical SMILES for 2-(1,4-thiazepan-4-yl)ethanamine is NCCN1CCCSCC1.
What is the InChIKey of 2-(1,4-thiazepan-4-yl)ethanamine?
The InChIKey is BJKKOCDIYRQMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2S/c8-2-4-9-3-1-6-10-7-5-9/h1-8H2.
What are the key properties of 2-(1,4-thiazepan-4-yl)ethanamine?
2-(1,4-thiazepan-4-yl)ethanamine has a molecular weight of 160.29 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-thiazepan-4-yl)ethanamine is sourced from PubChem (CID 61418622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).