2-[1-(3,5-dimethylcyclohexyl)ethylimino]-1-thia-3-azaspiro[4.4]nonan-4-one

C17H28N2OS — CID 136595559

IUPAC2-[1-(3,5-dimethylcyclohexyl)ethylimino]-1-thia-3-azaspiro[4.4]nonan-4-one
SMILESCC1CC(C)CC(C(C)/N=C2/NC(=O)C3(CCCC3)S2)C1
InChIInChI=1S/C17H28N2OS/c1-11-8-12(2)10-14(9-11)13(3)18-16-19-15(20)17(21-16)6-4-5-7-17/h11-14H,4-10H2,1-3H3,(H,18,19,20)
InChIKeySTQKIDPAFQKDOW-UHFFFAOYSA-N
MW308.49 g/mol
LogP3.98
Rot. Bonds2

About 2-[1-(3,5-dimethylcyclohexyl)ethylimino]-1-thia-3-azaspiro[4.4]nonan-4-one

2-[1-(3,5-dimethylcyclohexyl)ethylimino]-1-thia-3-azaspiro[4.4]nonan-4-one (PubChem CID 136595559) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is 2-[1-(3,5-dimethylcyclohexyl)ethylimino]-1-thia-3-azaspiro[4.4]nonan-4-one.

Molecular Properties

Compound Name2-[1-(3,5-dimethylcyclohexyl)ethylimino]-1-thia-3-azaspiro[4.4]nonan-4-one
PubChem CID136595559
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC Name2-[1-(3,5-dimethylcyclohexyl)ethylimino]-1-thia-3-azaspiro[4.4]nonan-4-one
SMILESCC1CC(C)CC(C(C)/N=C2/NC(=O)C3(CCCC3)S2)C1
InChIInChI=1S/C17H28N2OS/c1-11-8-12(2)10-14(9-11)13(3)18-16-19-15(20)17(21-16)6-4-5-7-17/h11-14H,4-10H2,1-3H3,(H,18,19,20)
InChIKeySTQKIDPAFQKDOW-UHFFFAOYSA-N
XLogP3.98
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.98
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-[1-(3,5-dimethylcyclohexyl)ethylimino]-1-thia-3-azaspiro[4.4]nonan-4-one?
The IUPAC name of 2-[1-(3,5-dimethylcyclohexyl)ethylimino]-1-thia-3-azaspiro[4.4]nonan-4-one (CID 136595559) is 2-[1-(3,5-dimethylcyclohexyl)ethylimino]-1-thia-3-azaspiro[4.4]nonan-4-one.
What is the SMILES notation for 2-[1-(3,5-dimethylcyclohexyl)ethylimino]-1-thia-3-azaspiro[4.4]nonan-4-one?
The canonical SMILES for 2-[1-(3,5-dimethylcyclohexyl)ethylimino]-1-thia-3-azaspiro[4.4]nonan-4-one is CC1CC(C)CC(C(C)/N=C2/NC(=O)C3(CCCC3)S2)C1.
What is the InChIKey of 2-[1-(3,5-dimethylcyclohexyl)ethylimino]-1-thia-3-azaspiro[4.4]nonan-4-one?
The InChIKey is STQKIDPAFQKDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-11-8-12(2)10-14(9-11)13(3)18-16-19-15(20)17(21-16)6-4-5-7-17/h11-14H,4-10H2,1-3H3,(H,18,19,20).
What are the key properties of 2-[1-(3,5-dimethylcyclohexyl)ethylimino]-1-thia-3-azaspiro[4.4]nonan-4-one?
2-[1-(3,5-dimethylcyclohexyl)ethylimino]-1-thia-3-azaspiro[4.4]nonan-4-one has a molecular weight of 308.49 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dimethylcyclohexyl)ethylimino]-1-thia-3-azaspiro[4.4]nonan-4-one is sourced from PubChem (CID 136595559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).