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
SMILESC1CC2(C1)C(=O)NC(=NC34CC5CC(C3)CC(C5)C4)S2
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
MW290.40 g/mol
LogP3.50
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 290.40 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 Weight290.40 g/mol
Exact Mass290.15
IUPAC Name6-(1-adamantylimino)-5-thia-7-azaspiro[3.4]octan-8-one
SMILESC1CC2(C1)C(=O)NC(=NC34CC5CC(C3)CC(C5)C4)S2
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
XLogP3.50
TPSA66.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity467

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.50
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 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 C1CC2(C1)C(=O)NC(=NC34CC5CC(C3)CC(C5)C4)S2.
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 290.40 g/mol, XLogP of 3.50, 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).