3-ethyl-2-(1,4-thiazepan-4-yl)pentan-1-amine

C12H26N2S — CID 61419382

IUPAC3-ethyl-2-(1,4-thiazepan-4-yl)pentan-1-amine
SMILESCCC(CC)C(CN)N1CCCSCC1
InChIInChI=1S/C12H26N2S/c1-3-11(4-2)12(10-13)14-6-5-8-15-9-7-14/h11-12H,3-10,13H2,1-2H3
InChIKeyZCPARJSEUPOQLH-UHFFFAOYSA-N
MW230.42 g/mol
LogP2.19
Rot. Bonds5

About 3-ethyl-2-(1,4-thiazepan-4-yl)pentan-1-amine

3-ethyl-2-(1,4-thiazepan-4-yl)pentan-1-amine (PubChem CID 61419382) has the molecular formula C12H26N2S and a molecular weight of 230.42 g/mol. Its IUPAC name is 3-ethyl-2-(1,4-thiazepan-4-yl)pentan-1-amine.

Molecular Properties

Compound Name3-ethyl-2-(1,4-thiazepan-4-yl)pentan-1-amine
PubChem CID61419382
Molecular FormulaC12H26N2S
Molecular Weight230.42 g/mol
Exact Mass230.18
IUPAC Name3-ethyl-2-(1,4-thiazepan-4-yl)pentan-1-amine
SMILESCCC(CC)C(CN)N1CCCSCC1
InChIInChI=1S/C12H26N2S/c1-3-11(4-2)12(10-13)14-6-5-8-15-9-7-14/h11-12H,3-10,13H2,1-2H3
InChIKeyZCPARJSEUPOQLH-UHFFFAOYSA-N
XLogP2.19
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(1,4-thiazepan-4-yl)pentan-1-amine?
The IUPAC name of 3-ethyl-2-(1,4-thiazepan-4-yl)pentan-1-amine (CID 61419382) is 3-ethyl-2-(1,4-thiazepan-4-yl)pentan-1-amine.
What is the SMILES notation for 3-ethyl-2-(1,4-thiazepan-4-yl)pentan-1-amine?
The canonical SMILES for 3-ethyl-2-(1,4-thiazepan-4-yl)pentan-1-amine is CCC(CC)C(CN)N1CCCSCC1.
What is the InChIKey of 3-ethyl-2-(1,4-thiazepan-4-yl)pentan-1-amine?
The InChIKey is ZCPARJSEUPOQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2S/c1-3-11(4-2)12(10-13)14-6-5-8-15-9-7-14/h11-12H,3-10,13H2,1-2H3.
What are the key properties of 3-ethyl-2-(1,4-thiazepan-4-yl)pentan-1-amine?
3-ethyl-2-(1,4-thiazepan-4-yl)pentan-1-amine has a molecular weight of 230.42 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(1,4-thiazepan-4-yl)pentan-1-amine is sourced from PubChem (CID 61419382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).