N-(3-methylpentan-2-yl)-3-thia-1-azaspiro[4.4]nonan-2-imine

C13H24N2S — CID 135977178

IUPACN-(3-methylpentan-2-yl)-3-thia-1-azaspiro[4.4]nonan-2-imine
SMILESCCC(C)C(C)/N=C1/NC2(CCCC2)CS1
InChIInChI=1S/C13H24N2S/c1-4-10(2)11(3)14-12-15-13(9-16-12)7-5-6-8-13/h10-11H,4-9H2,1-3H3,(H,14,15)
InChIKeyKUUOPNIWLNPZCG-UHFFFAOYSA-N
MW240.42 g/mol
LogP3.43
Rot. Bonds3

About N-(3-methylpentan-2-yl)-3-thia-1-azaspiro[4.4]nonan-2-imine

N-(3-methylpentan-2-yl)-3-thia-1-azaspiro[4.4]nonan-2-imine (PubChem CID 135977178) has the molecular formula C13H24N2S and a molecular weight of 240.42 g/mol. Its IUPAC name is N-(3-methylpentan-2-yl)-3-thia-1-azaspiro[4.4]nonan-2-imine.

Molecular Properties

Compound NameN-(3-methylpentan-2-yl)-3-thia-1-azaspiro[4.4]nonan-2-imine
PubChem CID135977178
Molecular FormulaC13H24N2S
Molecular Weight240.42 g/mol
Exact Mass240.17
IUPAC NameN-(3-methylpentan-2-yl)-3-thia-1-azaspiro[4.4]nonan-2-imine
SMILESCCC(C)C(C)/N=C1/NC2(CCCC2)CS1
InChIInChI=1S/C13H24N2S/c1-4-10(2)11(3)14-12-15-13(9-16-12)7-5-6-8-13/h10-11H,4-9H2,1-3H3,(H,14,15)
InChIKeyKUUOPNIWLNPZCG-UHFFFAOYSA-N
XLogP3.43
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-(3-methylpentan-2-yl)-3-thia-1-azaspiro[4.4]nonan-2-imine?
The IUPAC name of N-(3-methylpentan-2-yl)-3-thia-1-azaspiro[4.4]nonan-2-imine (CID 135977178) is N-(3-methylpentan-2-yl)-3-thia-1-azaspiro[4.4]nonan-2-imine.
What is the SMILES notation for N-(3-methylpentan-2-yl)-3-thia-1-azaspiro[4.4]nonan-2-imine?
The canonical SMILES for N-(3-methylpentan-2-yl)-3-thia-1-azaspiro[4.4]nonan-2-imine is CCC(C)C(C)/N=C1/NC2(CCCC2)CS1.
What is the InChIKey of N-(3-methylpentan-2-yl)-3-thia-1-azaspiro[4.4]nonan-2-imine?
The InChIKey is KUUOPNIWLNPZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S/c1-4-10(2)11(3)14-12-15-13(9-16-12)7-5-6-8-13/h10-11H,4-9H2,1-3H3,(H,14,15).
What are the key properties of N-(3-methylpentan-2-yl)-3-thia-1-azaspiro[4.4]nonan-2-imine?
N-(3-methylpentan-2-yl)-3-thia-1-azaspiro[4.4]nonan-2-imine has a molecular weight of 240.42 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylpentan-2-yl)-3-thia-1-azaspiro[4.4]nonan-2-imine is sourced from PubChem (CID 135977178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).