3-phenyl-1,4-diazaspiro[4.5]dec-3-ene-2-thione

C14H16N2S — CID 12005139

IUPAC3-phenyl-1,4-diazaspiro[4.5]dec-3-ene-2-thione
SMILESS=C1NC2(CCCCC2)N=C1c1ccccc1
InChIInChI=1S/C14H16N2S/c17-13-12(11-7-3-1-4-8-11)15-14(16-13)9-5-2-6-10-14/h1,3-4,7-8H,2,5-6,9-10H2,(H,16,17)
InChIKeyQFNMCEHDUIVPLO-UHFFFAOYSA-N
MW244.36 g/mol
LogP3.07
Rot. Bonds1

About 3-phenyl-1,4-diazaspiro[4.5]dec-3-ene-2-thione

3-phenyl-1,4-diazaspiro[4.5]dec-3-ene-2-thione (PubChem CID 12005139) has the molecular formula C14H16N2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 3-phenyl-1,4-diazaspiro[4.5]dec-3-ene-2-thione.

Molecular Properties

Compound Name3-phenyl-1,4-diazaspiro[4.5]dec-3-ene-2-thione
PubChem CID12005139
Molecular FormulaC14H16N2S
Molecular Weight244.36 g/mol
Exact Mass244.10
IUPAC Name3-phenyl-1,4-diazaspiro[4.5]dec-3-ene-2-thione
SMILESS=C1NC2(CCCCC2)N=C1c1ccccc1
InChIInChI=1S/C14H16N2S/c17-13-12(11-7-3-1-4-8-11)15-14(16-13)9-5-2-6-10-14/h1,3-4,7-8H,2,5-6,9-10H2,(H,16,17)
InChIKeyQFNMCEHDUIVPLO-UHFFFAOYSA-N
XLogP3.07
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1,4-diazaspiro[4.5]dec-3-ene-2-thione?
The IUPAC name of 3-phenyl-1,4-diazaspiro[4.5]dec-3-ene-2-thione (CID 12005139) is 3-phenyl-1,4-diazaspiro[4.5]dec-3-ene-2-thione.
What is the SMILES notation for 3-phenyl-1,4-diazaspiro[4.5]dec-3-ene-2-thione?
The canonical SMILES for 3-phenyl-1,4-diazaspiro[4.5]dec-3-ene-2-thione is S=C1NC2(CCCCC2)N=C1c1ccccc1.
What is the InChIKey of 3-phenyl-1,4-diazaspiro[4.5]dec-3-ene-2-thione?
The InChIKey is QFNMCEHDUIVPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S/c17-13-12(11-7-3-1-4-8-11)15-14(16-13)9-5-2-6-10-14/h1,3-4,7-8H,2,5-6,9-10H2,(H,16,17).
What are the key properties of 3-phenyl-1,4-diazaspiro[4.5]dec-3-ene-2-thione?
3-phenyl-1,4-diazaspiro[4.5]dec-3-ene-2-thione has a molecular weight of 244.36 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1,4-diazaspiro[4.5]dec-3-ene-2-thione is sourced from PubChem (CID 12005139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).