[2,5-dimethyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine

C14H28N2S — CID 64761949

IUPAC[2,5-dimethyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine
SMILESCC1CCC(C)C(CN)(N2CCCSCC2)C1
InChIInChI=1S/C14H28N2S/c1-12-4-5-13(2)14(10-12,11-15)16-6-3-8-17-9-7-16/h12-13H,3-11,15H2,1-2H3
InChIKeyXJLVNAQTVLOHAE-UHFFFAOYSA-N
MW256.46 g/mol
LogP2.58
Rot. Bonds2

About [2,5-dimethyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine

[2,5-dimethyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine (PubChem CID 64761949) has the molecular formula C14H28N2S and a molecular weight of 256.46 g/mol. Its IUPAC name is [2,5-dimethyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine.

Molecular Properties

Compound Name[2,5-dimethyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine
PubChem CID64761949
Molecular FormulaC14H28N2S
Molecular Weight256.46 g/mol
Exact Mass256.20
IUPAC Name[2,5-dimethyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine
SMILESCC1CCC(C)C(CN)(N2CCCSCC2)C1
InChIInChI=1S/C14H28N2S/c1-12-4-5-13(2)14(10-12,11-15)16-6-3-8-17-9-7-16/h12-13H,3-11,15H2,1-2H3
InChIKeyXJLVNAQTVLOHAE-UHFFFAOYSA-N
XLogP2.58
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.46
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine?
The IUPAC name of [2,5-dimethyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine (CID 64761949) is [2,5-dimethyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine.
What is the SMILES notation for [2,5-dimethyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine?
The canonical SMILES for [2,5-dimethyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine is CC1CCC(C)C(CN)(N2CCCSCC2)C1.
What is the InChIKey of [2,5-dimethyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine?
The InChIKey is XJLVNAQTVLOHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2S/c1-12-4-5-13(2)14(10-12,11-15)16-6-3-8-17-9-7-16/h12-13H,3-11,15H2,1-2H3.
What are the key properties of [2,5-dimethyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine?
[2,5-dimethyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine has a molecular weight of 256.46 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine is sourced from PubChem (CID 64761949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).