8,9,11-trimethyl-3-sulfanylidene-2,4-diazaspiro[5.5]undec-8-ene-1,5-dione

C12H16N2O2S — CID 3034591

IUPAC8,9,11-trimethyl-3-sulfanylidene-2,4-diazaspiro[5.5]undec-8-ene-1,5-dione
SMILESCC1=C(C)CC2(C(=O)NC(=S)NC2=O)C(C)C1
InChIInChI=1S/C12H16N2O2S/c1-6-4-8(3)12(5-7(6)2)9(15)13-11(17)14-10(12)16/h8H,4-5H2,1-3H3,(H2,13,14,15,16,17)
InChIKeyMPUNOTZOFTXVOA-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.27
Rot. Bonds

About 8,9,11-trimethyl-3-sulfanylidene-2,4-diazaspiro[5.5]undec-8-ene-1,5-dione

8,9,11-trimethyl-3-sulfanylidene-2,4-diazaspiro[5.5]undec-8-ene-1,5-dione (PubChem CID 3034591) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 8,9,11-trimethyl-3-sulfanylidene-2,4-diazaspiro[5.5]undec-8-ene-1,5-dione.

Molecular Properties

Compound Name8,9,11-trimethyl-3-sulfanylidene-2,4-diazaspiro[5.5]undec-8-ene-1,5-dione
PubChem CID3034591
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name8,9,11-trimethyl-3-sulfanylidene-2,4-diazaspiro[5.5]undec-8-ene-1,5-dione
SMILESCC1=C(C)CC2(C(=O)NC(=S)NC2=O)C(C)C1
InChIInChI=1S/C12H16N2O2S/c1-6-4-8(3)12(5-7(6)2)9(15)13-11(17)14-10(12)16/h8H,4-5H2,1-3H3,(H2,13,14,15,16,17)
InChIKeyMPUNOTZOFTXVOA-UHFFFAOYSA-N
XLogP1.27
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
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 8,9,11-trimethyl-3-sulfanylidene-2,4-diazaspiro[5.5]undec-8-ene-1,5-dione?
The IUPAC name of 8,9,11-trimethyl-3-sulfanylidene-2,4-diazaspiro[5.5]undec-8-ene-1,5-dione (CID 3034591) is 8,9,11-trimethyl-3-sulfanylidene-2,4-diazaspiro[5.5]undec-8-ene-1,5-dione.
What is the SMILES notation for 8,9,11-trimethyl-3-sulfanylidene-2,4-diazaspiro[5.5]undec-8-ene-1,5-dione?
The canonical SMILES for 8,9,11-trimethyl-3-sulfanylidene-2,4-diazaspiro[5.5]undec-8-ene-1,5-dione is CC1=C(C)CC2(C(=O)NC(=S)NC2=O)C(C)C1.
What is the InChIKey of 8,9,11-trimethyl-3-sulfanylidene-2,4-diazaspiro[5.5]undec-8-ene-1,5-dione?
The InChIKey is MPUNOTZOFTXVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-6-4-8(3)12(5-7(6)2)9(15)13-11(17)14-10(12)16/h8H,4-5H2,1-3H3,(H2,13,14,15,16,17).
What are the key properties of 8,9,11-trimethyl-3-sulfanylidene-2,4-diazaspiro[5.5]undec-8-ene-1,5-dione?
8,9,11-trimethyl-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, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9,11-trimethyl-3-sulfanylidene-2,4-diazaspiro[5.5]undec-8-ene-1,5-dione is sourced from PubChem (CID 3034591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).