N-(2-pyridin-4-ylethyl)-3-thia-1-azaspiro[4.4]nonan-2-imine

C14H19N3S — CID 135977161

IUPACN-(2-pyridin-4-ylethyl)-3-thia-1-azaspiro[4.4]nonan-2-imine
SMILESc1cc(CC/N=C2/NC3(CCCC3)CS2)ccn1
InChIInChI=1S/C14H19N3S/c1-2-7-14(6-1)11-18-13(17-14)16-10-5-12-3-8-15-9-4-12/h3-4,8-9H,1-2,5-7,10-11H2,(H,16,17)
InChIKeyXHHBZGWDIVOAQW-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.63
Rot. Bonds3

About N-(2-pyridin-4-ylethyl)-3-thia-1-azaspiro[4.4]nonan-2-imine

N-(2-pyridin-4-ylethyl)-3-thia-1-azaspiro[4.4]nonan-2-imine (PubChem CID 135977161) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is N-(2-pyridin-4-ylethyl)-3-thia-1-azaspiro[4.4]nonan-2-imine.

Molecular Properties

Compound NameN-(2-pyridin-4-ylethyl)-3-thia-1-azaspiro[4.4]nonan-2-imine
PubChem CID135977161
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC NameN-(2-pyridin-4-ylethyl)-3-thia-1-azaspiro[4.4]nonan-2-imine
SMILESc1cc(CC/N=C2/NC3(CCCC3)CS2)ccn1
InChIInChI=1S/C14H19N3S/c1-2-7-14(6-1)11-18-13(17-14)16-10-5-12-3-8-15-9-4-12/h3-4,8-9H,1-2,5-7,10-11H2,(H,16,17)
InChIKeyXHHBZGWDIVOAQW-UHFFFAOYSA-N
XLogP2.63
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.63
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 N-(2-pyridin-4-ylethyl)-3-thia-1-azaspiro[4.4]nonan-2-imine?
The IUPAC name of N-(2-pyridin-4-ylethyl)-3-thia-1-azaspiro[4.4]nonan-2-imine (CID 135977161) is N-(2-pyridin-4-ylethyl)-3-thia-1-azaspiro[4.4]nonan-2-imine.
What is the SMILES notation for N-(2-pyridin-4-ylethyl)-3-thia-1-azaspiro[4.4]nonan-2-imine?
The canonical SMILES for N-(2-pyridin-4-ylethyl)-3-thia-1-azaspiro[4.4]nonan-2-imine is c1cc(CC/N=C2/NC3(CCCC3)CS2)ccn1.
What is the InChIKey of N-(2-pyridin-4-ylethyl)-3-thia-1-azaspiro[4.4]nonan-2-imine?
The InChIKey is XHHBZGWDIVOAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-2-7-14(6-1)11-18-13(17-14)16-10-5-12-3-8-15-9-4-12/h3-4,8-9H,1-2,5-7,10-11H2,(H,16,17).
What are the key properties of N-(2-pyridin-4-ylethyl)-3-thia-1-azaspiro[4.4]nonan-2-imine?
N-(2-pyridin-4-ylethyl)-3-thia-1-azaspiro[4.4]nonan-2-imine has a molecular weight of 261.39 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyridin-4-ylethyl)-3-thia-1-azaspiro[4.4]nonan-2-imine is sourced from PubChem (CID 135977161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).