N-heptan-2-yl-7-thia-9-azaspiro[4.5]dec-8-en-8-amine

C15H28N2S — CID 115361327

IUPACN-heptan-2-yl-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
SMILESCCCCCC(C)NC1=NCC2(CCCC2)CS1
InChIInChI=1S/C15H28N2S/c1-3-4-5-8-13(2)17-14-16-11-15(12-18-14)9-6-7-10-15/h13H,3-12H2,1-2H3,(H,16,17)
InChIKeyIKWFFTVCQFXIOE-UHFFFAOYSA-N
MW268.47 g/mol
LogP4.21
Rot. Bonds5

About N-heptan-2-yl-7-thia-9-azaspiro[4.5]dec-8-en-8-amine

N-heptan-2-yl-7-thia-9-azaspiro[4.5]dec-8-en-8-amine (PubChem CID 115361327) has the molecular formula C15H28N2S and a molecular weight of 268.47 g/mol. Its IUPAC name is N-heptan-2-yl-7-thia-9-azaspiro[4.5]dec-8-en-8-amine.

Molecular Properties

Compound NameN-heptan-2-yl-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
PubChem CID115361327
Molecular FormulaC15H28N2S
Molecular Weight268.47 g/mol
Exact Mass268.20
IUPAC NameN-heptan-2-yl-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
SMILESCCCCCC(C)NC1=NCC2(CCCC2)CS1
InChIInChI=1S/C15H28N2S/c1-3-4-5-8-13(2)17-14-16-11-15(12-18-14)9-6-7-10-15/h13H,3-12H2,1-2H3,(H,16,17)
InChIKeyIKWFFTVCQFXIOE-UHFFFAOYSA-N
XLogP4.21
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.47
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-heptan-2-yl-7-thia-9-azaspiro[4.5]dec-8-en-8-amine?
The IUPAC name of N-heptan-2-yl-7-thia-9-azaspiro[4.5]dec-8-en-8-amine (CID 115361327) is N-heptan-2-yl-7-thia-9-azaspiro[4.5]dec-8-en-8-amine.
What is the SMILES notation for N-heptan-2-yl-7-thia-9-azaspiro[4.5]dec-8-en-8-amine?
The canonical SMILES for N-heptan-2-yl-7-thia-9-azaspiro[4.5]dec-8-en-8-amine is CCCCCC(C)NC1=NCC2(CCCC2)CS1.
What is the InChIKey of N-heptan-2-yl-7-thia-9-azaspiro[4.5]dec-8-en-8-amine?
The InChIKey is IKWFFTVCQFXIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2S/c1-3-4-5-8-13(2)17-14-16-11-15(12-18-14)9-6-7-10-15/h13H,3-12H2,1-2H3,(H,16,17).
What are the key properties of N-heptan-2-yl-7-thia-9-azaspiro[4.5]dec-8-en-8-amine?
N-heptan-2-yl-7-thia-9-azaspiro[4.5]dec-8-en-8-amine has a molecular weight of 268.47 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-2-yl-7-thia-9-azaspiro[4.5]dec-8-en-8-amine is sourced from PubChem (CID 115361327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).