3-ethyl-2-ethylsulfanyl-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C12H21N3OS — CID 22097501

IUPAC3-ethyl-2-ethylsulfanyl-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCCSC1=NC2(CCN(C)CC2)C(=O)N1CC
InChIInChI=1S/C12H21N3OS/c1-4-15-10(16)12(13-11(15)17-5-2)6-8-14(3)9-7-12/h4-9H2,1-3H3
InChIKeyWGQVJSXITOHEFH-UHFFFAOYSA-N
MW255.39 g/mol
LogP1.42
Rot. Bonds2

About 3-ethyl-2-ethylsulfanyl-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

3-ethyl-2-ethylsulfanyl-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 22097501) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 3-ethyl-2-ethylsulfanyl-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name3-ethyl-2-ethylsulfanyl-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID22097501
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name3-ethyl-2-ethylsulfanyl-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCCSC1=NC2(CCN(C)CC2)C(=O)N1CC
InChIInChI=1S/C12H21N3OS/c1-4-15-10(16)12(13-11(15)17-5-2)6-8-14(3)9-7-12/h4-9H2,1-3H3
InChIKeyWGQVJSXITOHEFH-UHFFFAOYSA-N
XLogP1.42
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-ethylsulfanyl-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 3-ethyl-2-ethylsulfanyl-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 22097501) is 3-ethyl-2-ethylsulfanyl-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 3-ethyl-2-ethylsulfanyl-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 3-ethyl-2-ethylsulfanyl-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CCSC1=NC2(CCN(C)CC2)C(=O)N1CC.
What is the InChIKey of 3-ethyl-2-ethylsulfanyl-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is WGQVJSXITOHEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-4-15-10(16)12(13-11(15)17-5-2)6-8-14(3)9-7-12/h4-9H2,1-3H3.
What are the key properties of 3-ethyl-2-ethylsulfanyl-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
3-ethyl-2-ethylsulfanyl-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 255.39 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-ethylsulfanyl-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 22097501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).