4-benzyl-1-thia-4,9-diazaspiro[4.5]decane

C14H20N2S — CID 169318676

IUPAC4-benzyl-1-thia-4,9-diazaspiro[4.5]decane
SMILESc1ccc(CN2CCSC23CCCNC3)cc1
InChIInChI=1S/C14H20N2S/c1-2-5-13(6-3-1)11-16-9-10-17-14(16)7-4-8-15-12-14/h1-3,5-6,15H,4,7-12H2
InChIKeyXYVCZUUGAPSKGA-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.32
Rot. Bonds2

About 4-benzyl-1-thia-4,9-diazaspiro[4.5]decane

4-benzyl-1-thia-4,9-diazaspiro[4.5]decane (PubChem CID 169318676) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 4-benzyl-1-thia-4,9-diazaspiro[4.5]decane.

Molecular Properties

Compound Name4-benzyl-1-thia-4,9-diazaspiro[4.5]decane
PubChem CID169318676
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name4-benzyl-1-thia-4,9-diazaspiro[4.5]decane
SMILESc1ccc(CN2CCSC23CCCNC3)cc1
InChIInChI=1S/C14H20N2S/c1-2-5-13(6-3-1)11-16-9-10-17-14(16)7-4-8-15-12-14/h1-3,5-6,15H,4,7-12H2
InChIKeyXYVCZUUGAPSKGA-UHFFFAOYSA-N
XLogP2.32
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-thia-4,9-diazaspiro[4.5]decane?
The IUPAC name of 4-benzyl-1-thia-4,9-diazaspiro[4.5]decane (CID 169318676) is 4-benzyl-1-thia-4,9-diazaspiro[4.5]decane.
What is the SMILES notation for 4-benzyl-1-thia-4,9-diazaspiro[4.5]decane?
The canonical SMILES for 4-benzyl-1-thia-4,9-diazaspiro[4.5]decane is c1ccc(CN2CCSC23CCCNC3)cc1.
What is the InChIKey of 4-benzyl-1-thia-4,9-diazaspiro[4.5]decane?
The InChIKey is XYVCZUUGAPSKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-2-5-13(6-3-1)11-16-9-10-17-14(16)7-4-8-15-12-14/h1-3,5-6,15H,4,7-12H2.
What are the key properties of 4-benzyl-1-thia-4,9-diazaspiro[4.5]decane?
4-benzyl-1-thia-4,9-diazaspiro[4.5]decane has a molecular weight of 248.39 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-thia-4,9-diazaspiro[4.5]decane is sourced from PubChem (CID 169318676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).