3-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine

C12H24N2S — CID 63047328

IUPAC3-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine
SMILESNC1CCCC(CN2CCCSCC2)C1
InChIInChI=1S/C12H24N2S/c13-12-4-1-3-11(9-12)10-14-5-2-7-15-8-6-14/h11-12H,1-10,13H2
InChIKeyQWNMXUMJPKEDGX-UHFFFAOYSA-N
MW228.40 g/mol
LogP1.94
Rot. Bonds2

About 3-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine

3-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine (PubChem CID 63047328) has the molecular formula C12H24N2S and a molecular weight of 228.40 g/mol. Its IUPAC name is 3-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine.

Molecular Properties

Compound Name3-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine
PubChem CID63047328
Molecular FormulaC12H24N2S
Molecular Weight228.40 g/mol
Exact Mass228.17
IUPAC Name3-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine
SMILESNC1CCCC(CN2CCCSCC2)C1
InChIInChI=1S/C12H24N2S/c13-12-4-1-3-11(9-12)10-14-5-2-7-15-8-6-14/h11-12H,1-10,13H2
InChIKeyQWNMXUMJPKEDGX-UHFFFAOYSA-N
XLogP1.94
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 51.94
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-ylmethyl)cyclohexan-1-amine?
The IUPAC name of 3-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine (CID 63047328) is 3-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine.
What is the SMILES notation for 3-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine?
The canonical SMILES for 3-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine is NC1CCCC(CN2CCCSCC2)C1.
What is the InChIKey of 3-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine?
The InChIKey is QWNMXUMJPKEDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S/c13-12-4-1-3-11(9-12)10-14-5-2-7-15-8-6-14/h11-12H,1-10,13H2.
What are the key properties of 3-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine?
3-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine has a molecular weight of 228.40 g/mol, XLogP of 1.94, 2 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-ylmethyl)cyclohexan-1-amine is sourced from PubChem (CID 63047328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).