4-ethylsulfanyl-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile

C14H18N4OS — CID 3665319

IUPAC4-ethylsulfanyl-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
SMILESCCSC1=C(C#N)C2(CCN(C)CC2)C(C#N)C(=O)N1
InChIInChI=1S/C14H18N4OS/c1-3-20-13-11(9-16)14(4-6-18(2)7-5-14)10(8-15)12(19)17-13/h10H,3-7H2,1-2H3,(H,17,19)
InChIKeyYUSYZEUGWPQBCY-UHFFFAOYSA-N
MW290.39 g/mol
LogP1.46
Rot. Bonds2

About 4-ethylsulfanyl-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile

4-ethylsulfanyl-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile (PubChem CID 3665319) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 4-ethylsulfanyl-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name4-ethylsulfanyl-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
PubChem CID3665319
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name4-ethylsulfanyl-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
SMILESCCSC1=C(C#N)C2(CCN(C)CC2)C(C#N)C(=O)N1
InChIInChI=1S/C14H18N4OS/c1-3-20-13-11(9-16)14(4-6-18(2)7-5-14)10(8-15)12(19)17-13/h10H,3-7H2,1-2H3,(H,17,19)
InChIKeyYUSYZEUGWPQBCY-UHFFFAOYSA-N
XLogP1.46
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The IUPAC name of 4-ethylsulfanyl-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile (CID 3665319) is 4-ethylsulfanyl-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile.
What is the SMILES notation for 4-ethylsulfanyl-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The canonical SMILES for 4-ethylsulfanyl-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile is CCSC1=C(C#N)C2(CCN(C)CC2)C(C#N)C(=O)N1.
What is the InChIKey of 4-ethylsulfanyl-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The InChIKey is YUSYZEUGWPQBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-3-20-13-11(9-16)14(4-6-18(2)7-5-14)10(8-15)12(19)17-13/h10H,3-7H2,1-2H3,(H,17,19).
What are the key properties of 4-ethylsulfanyl-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
4-ethylsulfanyl-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile has a molecular weight of 290.39 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile is sourced from PubChem (CID 3665319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).