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

C13H16N4OS — CID 621446

IUPAC9-ethyl-2-oxo-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
SMILESCCN1CCC2(CC1)C(C#N)=C(S)NC(=O)C2C#N
InChIInChI=1S/C13H16N4OS/c1-2-17-5-3-13(4-6-17)9(7-14)11(18)16-12(19)10(13)8-15/h9,19H,2-6H2,1H3,(H,16,18)
InChIKeyJGBOVCUNVQIPQM-UHFFFAOYSA-N
MW276.36 g/mol
LogP1.02
Rot. Bonds1

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

9-ethyl-2-oxo-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile (PubChem CID 621446) has the molecular formula C13H16N4OS and a molecular weight of 276.36 g/mol. Its IUPAC name is 9-ethyl-2-oxo-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name9-ethyl-2-oxo-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
PubChem CID621446
Molecular FormulaC13H16N4OS
Molecular Weight276.36 g/mol
Exact Mass276.10
IUPAC Name9-ethyl-2-oxo-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
SMILESCCN1CCC2(CC1)C(C#N)=C(S)NC(=O)C2C#N
InChIInChI=1S/C13H16N4OS/c1-2-17-5-3-13(4-6-17)9(7-14)11(18)16-12(19)10(13)8-15/h9,19H,2-6H2,1H3,(H,16,18)
InChIKeyJGBOVCUNVQIPQM-UHFFFAOYSA-N
XLogP1.02
TPSA79.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-2-oxo-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The IUPAC name of 9-ethyl-2-oxo-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile (CID 621446) is 9-ethyl-2-oxo-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile.
What is the SMILES notation for 9-ethyl-2-oxo-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The canonical SMILES for 9-ethyl-2-oxo-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile is CCN1CCC2(CC1)C(C#N)=C(S)NC(=O)C2C#N.
What is the InChIKey of 9-ethyl-2-oxo-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The InChIKey is JGBOVCUNVQIPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-2-17-5-3-13(4-6-17)9(7-14)11(18)16-12(19)10(13)8-15/h9,19H,2-6H2,1H3,(H,16,18).
What are the key properties of 9-ethyl-2-oxo-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
9-ethyl-2-oxo-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile has a molecular weight of 276.36 g/mol, XLogP of 1.02, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-2-oxo-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile is sourced from PubChem (CID 621446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).