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

C15H30N2S — CID 61419119

IUPAC[4-propyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine
SMILESCCCC1CCC(CN)(N2CCCSCC2)CC1
InChIInChI=1S/C15H30N2S/c1-2-4-14-5-7-15(13-16,8-6-14)17-9-3-11-18-12-10-17/h14H,2-13,16H2,1H3
InChIKeyVNELWCCFZDEWEB-UHFFFAOYSA-N
MW270.49 g/mol
LogP3.11
Rot. Bonds4

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

[4-propyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine (PubChem CID 61419119) has the molecular formula C15H30N2S and a molecular weight of 270.49 g/mol. Its IUPAC name is [4-propyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine.

Molecular Properties

Compound Name[4-propyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine
PubChem CID61419119
Molecular FormulaC15H30N2S
Molecular Weight270.49 g/mol
Exact Mass270.21
IUPAC Name[4-propyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine
SMILESCCCC1CCC(CN)(N2CCCSCC2)CC1
InChIInChI=1S/C15H30N2S/c1-2-4-14-5-7-15(13-16,8-6-14)17-9-3-11-18-12-10-17/h14H,2-13,16H2,1H3
InChIKeyVNELWCCFZDEWEB-UHFFFAOYSA-N
XLogP3.11
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.49
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-propyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine?
The IUPAC name of [4-propyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine (CID 61419119) is [4-propyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine.
What is the SMILES notation for [4-propyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine?
The canonical SMILES for [4-propyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine is CCCC1CCC(CN)(N2CCCSCC2)CC1.
What is the InChIKey of [4-propyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine?
The InChIKey is VNELWCCFZDEWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2S/c1-2-4-14-5-7-15(13-16,8-6-14)17-9-3-11-18-12-10-17/h14H,2-13,16H2,1H3.
What are the key properties of [4-propyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine?
[4-propyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine has a molecular weight of 270.49 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-propyl-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine is sourced from PubChem (CID 61419119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).