6-(1-adamantylimino)-5-thia-7-azaspiro[3.4]octan-8-one

C16H22N2OS — CID 135509932

IUPAC6-(1-adamantylimino)-5-thia-7-azaspiro[3.4]octan-8-one
SMILESO=C1N/C(=N\C23CC4CC(CC(C4)C2)C3)SC12CCC2
InChIInChI=1S/C16H22N2OS/c19-13-16(2-1-3-16)20-14(17-13)18-15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,1-9H2,(H,17,18,19)
InChIKeyXDIKHMXIBOJFKI-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.10
Rot. Bonds1

About 6-(1-adamantylimino)-5-thia-7-azaspiro[3.4]octan-8-one

6-(1-adamantylimino)-5-thia-7-azaspiro[3.4]octan-8-one (PubChem CID 135509932) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 6-(1-adamantylimino)-5-thia-7-azaspiro[3.4]octan-8-one.

Molecular Properties

Compound Name6-(1-adamantylimino)-5-thia-7-azaspiro[3.4]octan-8-one
PubChem CID135509932
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name6-(1-adamantylimino)-5-thia-7-azaspiro[3.4]octan-8-one
SMILESO=C1N/C(=N\C23CC4CC(CC(C4)C2)C3)SC12CCC2
InChIInChI=1S/C16H22N2OS/c19-13-16(2-1-3-16)20-14(17-13)18-15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,1-9H2,(H,17,18,19)
InChIKeyXDIKHMXIBOJFKI-UHFFFAOYSA-N
XLogP3.10
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-adamantylimino)-5-methyl-5-phenyl-1,3-thiazolidin-4-one
CID 135989704
6-[1-(4-chlorophenyl)cyclobutyl]imino-5-thia-7-azaspiro[3.4]octan-8-one
CID 135399955
2-[(6,6-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-1-thia-3-azaspiro[4.4]nonan-4-one
CID 135989578
2-[[(5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]imino]-1-thia-3-azaspiro[4.4]nonan-4-one
CID 136595576
5-thia-7-azaspiro[3.4]octane-6,8-dione
CID 137401816
2-(1-bicyclo[2.2.1]heptanylimino)-5-methyl-5-propyl-1,3-thiazolidin-4-one
CID 135783326
2-[1-(3,5-dimethylcyclohexyl)ethylimino]-1-thia-3-azaspiro[4.4]nonan-4-one
CID 136595559
2-(1-adamantylimino)-5-methyl-1,3-thiazinan-4-one
CID 137231890
2-(cyclohexylmethylimino)-8-oxa-1-thia-3-azaspiro[4.5]decan-4-one
CID 135989643
2-[(1S)-1-(2-chlorophenyl)ethyl]imino-1-thia-3-azaspiro[4.4]nonan-4-one
CID 135989486
2-[(2Z,5S)-2-[(Z)-1-(1-adamantyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136892736
6-hydroxy-5-thia-7-azaspiro[3.4]octan-8-one
CID 166892265

Frequently Asked Questions

What is the IUPAC name of 6-(1-adamantylimino)-5-thia-7-azaspiro[3.4]octan-8-one?
The IUPAC name of 6-(1-adamantylimino)-5-thia-7-azaspiro[3.4]octan-8-one (CID 135509932) is 6-(1-adamantylimino)-5-thia-7-azaspiro[3.4]octan-8-one.
What is the SMILES notation for 6-(1-adamantylimino)-5-thia-7-azaspiro[3.4]octan-8-one?
The canonical SMILES for 6-(1-adamantylimino)-5-thia-7-azaspiro[3.4]octan-8-one is O=C1N/C(=N\C23CC4CC(CC(C4)C2)C3)SC12CCC2.
What is the InChIKey of 6-(1-adamantylimino)-5-thia-7-azaspiro[3.4]octan-8-one?
The InChIKey is XDIKHMXIBOJFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c19-13-16(2-1-3-16)20-14(17-13)18-15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,1-9H2,(H,17,18,19).
What are the key properties of 6-(1-adamantylimino)-5-thia-7-azaspiro[3.4]octan-8-one?
6-(1-adamantylimino)-5-thia-7-azaspiro[3.4]octan-8-one has a molecular weight of 290.43 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-adamantylimino)-5-thia-7-azaspiro[3.4]octan-8-one is sourced from PubChem (CID 135509932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).