11-propyl-3-sulfanylidene-2,4-diazaspiro[5.5]undec-8-ene-1,5-dione

C12H16N2O2S — CID 3050924

IUPAC11-propyl-3-sulfanylidene-2,4-diazaspiro[5.5]undec-8-ene-1,5-dione
SMILESCCCC1CC=CCC12C(=O)NC(=S)NC2=O
InChIInChI=1S/C12H16N2O2S/c1-2-5-8-6-3-4-7-12(8)9(15)13-11(17)14-10(12)16/h3-4,8H,2,5-7H2,1H3,(H2,13,14,15,16,17)
InChIKeyPCBBKKQNUZLXFS-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.27
Rot. Bonds2

About 11-propyl-3-sulfanylidene-2,4-diazaspiro[5.5]undec-8-ene-1,5-dione

11-propyl-3-sulfanylidene-2,4-diazaspiro[5.5]undec-8-ene-1,5-dione (PubChem CID 3050924) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 11-propyl-3-sulfanylidene-2,4-diazaspiro[5.5]undec-8-ene-1,5-dione.

Molecular Properties

Compound Name11-propyl-3-sulfanylidene-2,4-diazaspiro[5.5]undec-8-ene-1,5-dione
PubChem CID3050924
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name11-propyl-3-sulfanylidene-2,4-diazaspiro[5.5]undec-8-ene-1,5-dione
SMILESCCCC1CC=CCC12C(=O)NC(=S)NC2=O
InChIInChI=1S/C12H16N2O2S/c1-2-5-8-6-3-4-7-12(8)9(15)13-11(17)14-10(12)16/h3-4,8H,2,5-7H2,1H3,(H2,13,14,15,16,17)
InChIKeyPCBBKKQNUZLXFS-UHFFFAOYSA-N
XLogP1.27
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-propyl-3-sulfanylidene-2,4-diazaspiro[5.5]undec-8-ene-1,5-dione?
The IUPAC name of 11-propyl-3-sulfanylidene-2,4-diazaspiro[5.5]undec-8-ene-1,5-dione (CID 3050924) is 11-propyl-3-sulfanylidene-2,4-diazaspiro[5.5]undec-8-ene-1,5-dione.
What is the SMILES notation for 11-propyl-3-sulfanylidene-2,4-diazaspiro[5.5]undec-8-ene-1,5-dione?
The canonical SMILES for 11-propyl-3-sulfanylidene-2,4-diazaspiro[5.5]undec-8-ene-1,5-dione is CCCC1CC=CCC12C(=O)NC(=S)NC2=O.
What is the InChIKey of 11-propyl-3-sulfanylidene-2,4-diazaspiro[5.5]undec-8-ene-1,5-dione?
The InChIKey is PCBBKKQNUZLXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-2-5-8-6-3-4-7-12(8)9(15)13-11(17)14-10(12)16/h3-4,8H,2,5-7H2,1H3,(H2,13,14,15,16,17).
What are the key properties of 11-propyl-3-sulfanylidene-2,4-diazaspiro[5.5]undec-8-ene-1,5-dione?
11-propyl-3-sulfanylidene-2,4-diazaspiro[5.5]undec-8-ene-1,5-dione has a molecular weight of 252.34 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-propyl-3-sulfanylidene-2,4-diazaspiro[5.5]undec-8-ene-1,5-dione is sourced from PubChem (CID 3050924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).