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

C14H18N4OS — CID 3156272

IUPAC2-oxo-9-propyl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
SMILESCCCN1CCC2(CC1)C(C#N)=C(S)NC(=O)C2C#N
InChIInChI=1S/C14H18N4OS/c1-2-5-18-6-3-14(4-7-18)10(8-15)12(19)17-13(20)11(14)9-16/h10,20H,2-7H2,1H3,(H,17,19)
InChIKeyYIZCXSNPUQOUPP-UHFFFAOYSA-N
MW290.39 g/mol
LogP1.41
Rot. Bonds2

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

2-oxo-9-propyl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile (PubChem CID 3156272) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-oxo-9-propyl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name2-oxo-9-propyl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
PubChem CID3156272
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name2-oxo-9-propyl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
SMILESCCCN1CCC2(CC1)C(C#N)=C(S)NC(=O)C2C#N
InChIInChI=1S/C14H18N4OS/c1-2-5-18-6-3-14(4-7-18)10(8-15)12(19)17-13(20)11(14)9-16/h10,20H,2-7H2,1H3,(H,17,19)
InChIKeyYIZCXSNPUQOUPP-UHFFFAOYSA-N
XLogP1.41
TPSA79.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 51.41
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 2-oxo-9-propyl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The IUPAC name of 2-oxo-9-propyl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile (CID 3156272) is 2-oxo-9-propyl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile.
What is the SMILES notation for 2-oxo-9-propyl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The canonical SMILES for 2-oxo-9-propyl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile is CCCN1CCC2(CC1)C(C#N)=C(S)NC(=O)C2C#N.
What is the InChIKey of 2-oxo-9-propyl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The InChIKey is YIZCXSNPUQOUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-2-5-18-6-3-14(4-7-18)10(8-15)12(19)17-13(20)11(14)9-16/h10,20H,2-7H2,1H3,(H,17,19).
What are the key properties of 2-oxo-9-propyl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
2-oxo-9-propyl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile has a molecular weight of 290.39 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-9-propyl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile is sourced from PubChem (CID 3156272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).