2-cycloheptylimino-1-thia-3-azaspiro[4.4]nonan-4-one

C14H22N2OS — CID 135427898

IUPAC2-cycloheptylimino-1-thia-3-azaspiro[4.4]nonan-4-one
SMILESO=C1N/C(=N/C2CCCCCC2)SC12CCCC2
InChIInChI=1S/C14H22N2OS/c17-12-14(9-5-6-10-14)18-13(16-12)15-11-7-3-1-2-4-8-11/h11H,1-10H2,(H,15,16,17)
InChIKeyYZDLNOVQXOSMBO-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.24
Rot. Bonds1

About 2-cycloheptylimino-1-thia-3-azaspiro[4.4]nonan-4-one

2-cycloheptylimino-1-thia-3-azaspiro[4.4]nonan-4-one (PubChem CID 135427898) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 2-cycloheptylimino-1-thia-3-azaspiro[4.4]nonan-4-one.

Molecular Properties

Compound Name2-cycloheptylimino-1-thia-3-azaspiro[4.4]nonan-4-one
PubChem CID135427898
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name2-cycloheptylimino-1-thia-3-azaspiro[4.4]nonan-4-one
SMILESO=C1N/C(=N/C2CCCCCC2)SC12CCCC2
InChIInChI=1S/C14H22N2OS/c17-12-14(9-5-6-10-14)18-13(16-12)15-11-7-3-1-2-4-8-11/h11H,1-10H2,(H,15,16,17)
InChIKeyYZDLNOVQXOSMBO-UHFFFAOYSA-N
XLogP3.24
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.24
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[4.4]nonan-4-one?
The IUPAC name of 2-cycloheptylimino-1-thia-3-azaspiro[4.4]nonan-4-one (CID 135427898) is 2-cycloheptylimino-1-thia-3-azaspiro[4.4]nonan-4-one.
What is the SMILES notation for 2-cycloheptylimino-1-thia-3-azaspiro[4.4]nonan-4-one?
The canonical SMILES for 2-cycloheptylimino-1-thia-3-azaspiro[4.4]nonan-4-one is O=C1N/C(=N/C2CCCCCC2)SC12CCCC2.
What is the InChIKey of 2-cycloheptylimino-1-thia-3-azaspiro[4.4]nonan-4-one?
The InChIKey is YZDLNOVQXOSMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c17-12-14(9-5-6-10-14)18-13(16-12)15-11-7-3-1-2-4-8-11/h11H,1-10H2,(H,15,16,17).
What are the key properties of 2-cycloheptylimino-1-thia-3-azaspiro[4.4]nonan-4-one?
2-cycloheptylimino-1-thia-3-azaspiro[4.4]nonan-4-one has a molecular weight of 266.41 g/mol, XLogP of 3.24, 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[4.4]nonan-4-one is sourced from PubChem (CID 135427898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).