[4-ethyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine

C14H28N2S — CID 61419867

IUPAC[4-ethyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine
SMILESCCC1CCC(CN)(N2CCCSCC2)CC1
InChIInChI=1S/C14H28N2S/c1-2-13-4-6-14(12-15,7-5-13)16-8-3-10-17-11-9-16/h13H,2-12,15H2,1H3
InChIKeyRBHZZLMCTGWESS-UHFFFAOYSA-N
MW256.46 g/mol
LogP2.72
Rot. Bonds3

About [4-ethyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine

[4-ethyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine (PubChem CID 61419867) has the molecular formula C14H28N2S and a molecular weight of 256.46 g/mol. Its IUPAC name is [4-ethyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine.

Molecular Properties

Compound Name[4-ethyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine
PubChem CID61419867
Molecular FormulaC14H28N2S
Molecular Weight256.46 g/mol
Exact Mass256.20
IUPAC Name[4-ethyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine
SMILESCCC1CCC(CN)(N2CCCSCC2)CC1
InChIInChI=1S/C14H28N2S/c1-2-13-4-6-14(12-15,7-5-13)16-8-3-10-17-11-9-16/h13H,2-12,15H2,1H3
InChIKeyRBHZZLMCTGWESS-UHFFFAOYSA-N
XLogP2.72
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.46
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-ethyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine?
The IUPAC name of [4-ethyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine (CID 61419867) is [4-ethyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine.
What is the SMILES notation for [4-ethyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine?
The canonical SMILES for [4-ethyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine is CCC1CCC(CN)(N2CCCSCC2)CC1.
What is the InChIKey of [4-ethyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine?
The InChIKey is RBHZZLMCTGWESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2S/c1-2-13-4-6-14(12-15,7-5-13)16-8-3-10-17-11-9-16/h13H,2-12,15H2,1H3.
What are the key properties of [4-ethyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine?
[4-ethyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine has a molecular weight of 256.46 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine is sourced from PubChem (CID 61419867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).