2-cycloheptylimino-1-thia-3-azaspiro[4.5]decan-4-one

C15H24N2OS — CID 135424797

IUPAC2-cycloheptylimino-1-thia-3-azaspiro[4.5]decan-4-one
SMILESO=C1N/C(=N/C2CCCCCC2)SC12CCCCC2
InChIInChI=1S/C15H24N2OS/c18-13-15(10-6-3-7-11-15)19-14(17-13)16-12-8-4-1-2-5-9-12/h12H,1-11H2,(H,16,17,18)
InChIKeyPBOZAHAHLGEZDH-UHFFFAOYSA-N
MW280.44 g/mol
LogP3.63
Rot. Bonds1

About 2-cycloheptylimino-1-thia-3-azaspiro[4.5]decan-4-one

2-cycloheptylimino-1-thia-3-azaspiro[4.5]decan-4-one (PubChem CID 135424797) has the molecular formula C15H24N2OS and a molecular weight of 280.44 g/mol. Its IUPAC name is 2-cycloheptylimino-1-thia-3-azaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name2-cycloheptylimino-1-thia-3-azaspiro[4.5]decan-4-one
PubChem CID135424797
Molecular FormulaC15H24N2OS
Molecular Weight280.44 g/mol
Exact Mass280.16
IUPAC Name2-cycloheptylimino-1-thia-3-azaspiro[4.5]decan-4-one
SMILESO=C1N/C(=N/C2CCCCCC2)SC12CCCCC2
InChIInChI=1S/C15H24N2OS/c18-13-15(10-6-3-7-11-15)19-14(17-13)16-12-8-4-1-2-5-9-12/h12H,1-11H2,(H,16,17,18)
InChIKeyPBOZAHAHLGEZDH-UHFFFAOYSA-N
XLogP3.63
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cycloheptylimino-1-thia-3-azaspiro[4.5]decan-4-one?
The IUPAC name of 2-cycloheptylimino-1-thia-3-azaspiro[4.5]decan-4-one (CID 135424797) is 2-cycloheptylimino-1-thia-3-azaspiro[4.5]decan-4-one.
What is the SMILES notation for 2-cycloheptylimino-1-thia-3-azaspiro[4.5]decan-4-one?
The canonical SMILES for 2-cycloheptylimino-1-thia-3-azaspiro[4.5]decan-4-one is O=C1N/C(=N/C2CCCCCC2)SC12CCCCC2.
What is the InChIKey of 2-cycloheptylimino-1-thia-3-azaspiro[4.5]decan-4-one?
The InChIKey is PBOZAHAHLGEZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2OS/c18-13-15(10-6-3-7-11-15)19-14(17-13)16-12-8-4-1-2-5-9-12/h12H,1-11H2,(H,16,17,18).
What are the key properties of 2-cycloheptylimino-1-thia-3-azaspiro[4.5]decan-4-one?
2-cycloheptylimino-1-thia-3-azaspiro[4.5]decan-4-one has a molecular weight of 280.44 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptylimino-1-thia-3-azaspiro[4.5]decan-4-one is sourced from PubChem (CID 135424797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).