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

C14H18N4OS — CID 4207391

IUPAC2-oxo-3-propan-2-yl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
SMILESCC(C)N1C(=O)C(C#N)C2(CCNCC2)C(C#N)=C1S
InChIInChI=1S/C14H18N4OS/c1-9(2)18-12(19)10(7-15)14(3-5-17-6-4-14)11(8-16)13(18)20/h9-10,17,20H,3-6H2,1-2H3
InChIKeyQRZLTRKAUBEWQW-UHFFFAOYSA-N
MW290.39 g/mol
LogP1.41
Rot. Bonds1

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

2-oxo-3-propan-2-yl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile (PubChem CID 4207391) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-oxo-3-propan-2-yl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name2-oxo-3-propan-2-yl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
PubChem CID4207391
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name2-oxo-3-propan-2-yl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
SMILESCC(C)N1C(=O)C(C#N)C2(CCNCC2)C(C#N)=C1S
InChIInChI=1S/C14H18N4OS/c1-9(2)18-12(19)10(7-15)14(3-5-17-6-4-14)11(8-16)13(18)20/h9-10,17,20H,3-6H2,1-2H3
InChIKeyQRZLTRKAUBEWQW-UHFFFAOYSA-N
XLogP1.41
TPSA79.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
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-3-propan-2-yl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The IUPAC name of 2-oxo-3-propan-2-yl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile (CID 4207391) is 2-oxo-3-propan-2-yl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile.
What is the SMILES notation for 2-oxo-3-propan-2-yl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The canonical SMILES for 2-oxo-3-propan-2-yl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile is CC(C)N1C(=O)C(C#N)C2(CCNCC2)C(C#N)=C1S.
What is the InChIKey of 2-oxo-3-propan-2-yl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The InChIKey is QRZLTRKAUBEWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-9(2)18-12(19)10(7-15)14(3-5-17-6-4-14)11(8-16)13(18)20/h9-10,17,20H,3-6H2,1-2H3.
What are the key properties of 2-oxo-3-propan-2-yl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
2-oxo-3-propan-2-yl-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, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-propan-2-yl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile is sourced from PubChem (CID 4207391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).