1-benzyl-4-thia-1,8-diazaspiro[5.5]undecane

C15H22N2S — CID 82380002

IUPAC1-benzyl-4-thia-1,8-diazaspiro[5.5]undecane
SMILESc1ccc(CN2CCSCC23CCCNC3)cc1
InChIInChI=1S/C15H22N2S/c1-2-5-14(6-3-1)11-17-9-10-18-13-15(17)7-4-8-16-12-15/h1-3,5-6,16H,4,7-13H2
InChIKeyGQTZPESQBBTHTF-UHFFFAOYSA-N
MW262.42 g/mol
LogP2.36
Rot. Bonds2

About 1-benzyl-4-thia-1,8-diazaspiro[5.5]undecane

1-benzyl-4-thia-1,8-diazaspiro[5.5]undecane (PubChem CID 82380002) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 1-benzyl-4-thia-1,8-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name1-benzyl-4-thia-1,8-diazaspiro[5.5]undecane
PubChem CID82380002
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC Name1-benzyl-4-thia-1,8-diazaspiro[5.5]undecane
SMILESc1ccc(CN2CCSCC23CCCNC3)cc1
InChIInChI=1S/C15H22N2S/c1-2-5-14(6-3-1)11-17-9-10-18-13-15(17)7-4-8-16-12-15/h1-3,5-6,16H,4,7-13H2
InChIKeyGQTZPESQBBTHTF-UHFFFAOYSA-N
XLogP2.36
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-thia-1,8-diazaspiro[5.5]undecane?
The IUPAC name of 1-benzyl-4-thia-1,8-diazaspiro[5.5]undecane (CID 82380002) is 1-benzyl-4-thia-1,8-diazaspiro[5.5]undecane.
What is the SMILES notation for 1-benzyl-4-thia-1,8-diazaspiro[5.5]undecane?
The canonical SMILES for 1-benzyl-4-thia-1,8-diazaspiro[5.5]undecane is c1ccc(CN2CCSCC23CCCNC3)cc1.
What is the InChIKey of 1-benzyl-4-thia-1,8-diazaspiro[5.5]undecane?
The InChIKey is GQTZPESQBBTHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/c1-2-5-14(6-3-1)11-17-9-10-18-13-15(17)7-4-8-16-12-15/h1-3,5-6,16H,4,7-13H2.
What are the key properties of 1-benzyl-4-thia-1,8-diazaspiro[5.5]undecane?
1-benzyl-4-thia-1,8-diazaspiro[5.5]undecane has a molecular weight of 262.42 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-thia-1,8-diazaspiro[5.5]undecane is sourced from PubChem (CID 82380002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).