3-benzyl-2-benzylsulfanyl-1,3-diazaspiro[4.4]non-1-en-4-one

C21H22N2OS — CID 155932974

IUPAC3-benzyl-2-benzylsulfanyl-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESO=C1N(Cc2ccccc2)C(SCc2ccccc2)=NC12CCCC2
InChIInChI=1S/C21H22N2OS/c24-19-21(13-7-8-14-21)22-20(25-16-18-11-5-2-6-12-18)23(19)15-17-9-3-1-4-10-17/h1-6,9-12H,7-8,13-16H2
InChIKeyZLZOHMKEFSVOLM-UHFFFAOYSA-N
MW350.49 g/mol
LogP4.63
Rot. Bonds4

About 3-benzyl-2-benzylsulfanyl-1,3-diazaspiro[4.4]non-1-en-4-one

3-benzyl-2-benzylsulfanyl-1,3-diazaspiro[4.4]non-1-en-4-one (PubChem CID 155932974) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is 3-benzyl-2-benzylsulfanyl-1,3-diazaspiro[4.4]non-1-en-4-one.

Molecular Properties

Compound Name3-benzyl-2-benzylsulfanyl-1,3-diazaspiro[4.4]non-1-en-4-one
PubChem CID155932974
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name3-benzyl-2-benzylsulfanyl-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESO=C1N(Cc2ccccc2)C(SCc2ccccc2)=NC12CCCC2
InChIInChI=1S/C21H22N2OS/c24-19-21(13-7-8-14-21)22-20(25-16-18-11-5-2-6-12-18)23(19)15-17-9-3-1-4-10-17/h1-6,9-12H,7-8,13-16H2
InChIKeyZLZOHMKEFSVOLM-UHFFFAOYSA-N
XLogP4.63
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-benzylsulfanyl-1,3-diazaspiro[4.4]non-1-en-4-one?
The IUPAC name of 3-benzyl-2-benzylsulfanyl-1,3-diazaspiro[4.4]non-1-en-4-one (CID 155932974) is 3-benzyl-2-benzylsulfanyl-1,3-diazaspiro[4.4]non-1-en-4-one.
What is the SMILES notation for 3-benzyl-2-benzylsulfanyl-1,3-diazaspiro[4.4]non-1-en-4-one?
The canonical SMILES for 3-benzyl-2-benzylsulfanyl-1,3-diazaspiro[4.4]non-1-en-4-one is O=C1N(Cc2ccccc2)C(SCc2ccccc2)=NC12CCCC2.
What is the InChIKey of 3-benzyl-2-benzylsulfanyl-1,3-diazaspiro[4.4]non-1-en-4-one?
The InChIKey is ZLZOHMKEFSVOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS/c24-19-21(13-7-8-14-21)22-20(25-16-18-11-5-2-6-12-18)23(19)15-17-9-3-1-4-10-17/h1-6,9-12H,7-8,13-16H2.
What are the key properties of 3-benzyl-2-benzylsulfanyl-1,3-diazaspiro[4.4]non-1-en-4-one?
3-benzyl-2-benzylsulfanyl-1,3-diazaspiro[4.4]non-1-en-4-one has a molecular weight of 350.49 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-benzylsulfanyl-1,3-diazaspiro[4.4]non-1-en-4-one is sourced from PubChem (CID 155932974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).