1-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexan-1-amine

C13H26N2S — CID 64679688

IUPAC1-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexan-1-amine
SMILESNC1(CCN2CCCSCC2)CCCCC1
InChIInChI=1S/C13H26N2S/c14-13(5-2-1-3-6-13)7-9-15-8-4-11-16-12-10-15/h1-12,14H2
InChIKeyFSHURAGNQRBBQY-UHFFFAOYSA-N
MW242.43 g/mol
LogP2.48
Rot. Bonds3

About 1-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexan-1-amine

1-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexan-1-amine (PubChem CID 64679688) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is 1-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexan-1-amine.

Molecular Properties

Compound Name1-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexan-1-amine
PubChem CID64679688
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC Name1-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexan-1-amine
SMILESNC1(CCN2CCCSCC2)CCCCC1
InChIInChI=1S/C13H26N2S/c14-13(5-2-1-3-6-13)7-9-15-8-4-11-16-12-10-15/h1-12,14H2
InChIKeyFSHURAGNQRBBQY-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexan-1-amine?
The IUPAC name of 1-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexan-1-amine (CID 64679688) is 1-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexan-1-amine.
What is the SMILES notation for 1-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexan-1-amine?
The canonical SMILES for 1-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexan-1-amine is NC1(CCN2CCCSCC2)CCCCC1.
What is the InChIKey of 1-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexan-1-amine?
The InChIKey is FSHURAGNQRBBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2S/c14-13(5-2-1-3-6-13)7-9-15-8-4-11-16-12-10-15/h1-12,14H2.
What are the key properties of 1-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexan-1-amine?
1-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexan-1-amine has a molecular weight of 242.43 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexan-1-amine is sourced from PubChem (CID 64679688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).