3-(1,4-thiazepan-4-yl)propan-1-amine

C8H18N2S — CID 61418623

IUPAC3-(1,4-thiazepan-4-yl)propan-1-amine
SMILESNCCCN1CCCSCC1
InChIInChI=1S/C8H18N2S/c9-3-1-4-10-5-2-7-11-8-6-10/h1-9H2
InChIKeyROIDPYYJGVGFKV-UHFFFAOYSA-N
MW174.31 g/mol
LogP0.77
Rot. Bonds3

About 3-(1,4-thiazepan-4-yl)propan-1-amine

3-(1,4-thiazepan-4-yl)propan-1-amine (PubChem CID 61418623) has the molecular formula C8H18N2S and a molecular weight of 174.31 g/mol. Its IUPAC name is 3-(1,4-thiazepan-4-yl)propan-1-amine.

Molecular Properties

Compound Name3-(1,4-thiazepan-4-yl)propan-1-amine
PubChem CID61418623
Molecular FormulaC8H18N2S
Molecular Weight174.31 g/mol
Exact Mass174.12
IUPAC Name3-(1,4-thiazepan-4-yl)propan-1-amine
SMILESNCCCN1CCCSCC1
InChIInChI=1S/C8H18N2S/c9-3-1-4-10-5-2-7-11-8-6-10/h1-9H2
InChIKeyROIDPYYJGVGFKV-UHFFFAOYSA-N
XLogP0.77
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-thiazepan-4-yl)propan-1-amine?
The IUPAC name of 3-(1,4-thiazepan-4-yl)propan-1-amine (CID 61418623) is 3-(1,4-thiazepan-4-yl)propan-1-amine.
What is the SMILES notation for 3-(1,4-thiazepan-4-yl)propan-1-amine?
The canonical SMILES for 3-(1,4-thiazepan-4-yl)propan-1-amine is NCCCN1CCCSCC1.
What is the InChIKey of 3-(1,4-thiazepan-4-yl)propan-1-amine?
The InChIKey is ROIDPYYJGVGFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2S/c9-3-1-4-10-5-2-7-11-8-6-10/h1-9H2.
What are the key properties of 3-(1,4-thiazepan-4-yl)propan-1-amine?
3-(1,4-thiazepan-4-yl)propan-1-amine has a molecular weight of 174.31 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-thiazepan-4-yl)propan-1-amine is sourced from PubChem (CID 61418623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).