3-(3-fluorophenyl)-8-methyl-1,4-diazaspiro[4.5]dec-3-ene-2-thione

C15H17FN2S — CID 22428578

IUPAC3-(3-fluorophenyl)-8-methyl-1,4-diazaspiro[4.5]dec-3-ene-2-thione
SMILESCC1CCC2(CC1)N=C(c1cccc(F)c1)C(=S)N2
InChIInChI=1S/C15H17FN2S/c1-10-5-7-15(8-6-10)17-13(14(19)18-15)11-3-2-4-12(16)9-11/h2-4,9-10H,5-8H2,1H3,(H,18,19)
InChIKeyLXPHCRWIGRCKEM-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.45
Rot. Bonds1

About 3-(3-fluorophenyl)-8-methyl-1,4-diazaspiro[4.5]dec-3-ene-2-thione

3-(3-fluorophenyl)-8-methyl-1,4-diazaspiro[4.5]dec-3-ene-2-thione (PubChem CID 22428578) has the molecular formula C15H17FN2S and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-8-methyl-1,4-diazaspiro[4.5]dec-3-ene-2-thione.

Molecular Properties

Compound Name3-(3-fluorophenyl)-8-methyl-1,4-diazaspiro[4.5]dec-3-ene-2-thione
PubChem CID22428578
Molecular FormulaC15H17FN2S
Molecular Weight276.38 g/mol
Exact Mass276.11
IUPAC Name3-(3-fluorophenyl)-8-methyl-1,4-diazaspiro[4.5]dec-3-ene-2-thione
SMILESCC1CCC2(CC1)N=C(c1cccc(F)c1)C(=S)N2
InChIInChI=1S/C15H17FN2S/c1-10-5-7-15(8-6-10)17-13(14(19)18-15)11-3-2-4-12(16)9-11/h2-4,9-10H,5-8H2,1H3,(H,18,19)
InChIKeyLXPHCRWIGRCKEM-UHFFFAOYSA-N
XLogP3.45
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.45
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-(3-fluorophenyl)-8-methyl-1,4-diazaspiro[4.5]dec-3-ene-2-thione?
The IUPAC name of 3-(3-fluorophenyl)-8-methyl-1,4-diazaspiro[4.5]dec-3-ene-2-thione (CID 22428578) is 3-(3-fluorophenyl)-8-methyl-1,4-diazaspiro[4.5]dec-3-ene-2-thione.
What is the SMILES notation for 3-(3-fluorophenyl)-8-methyl-1,4-diazaspiro[4.5]dec-3-ene-2-thione?
The canonical SMILES for 3-(3-fluorophenyl)-8-methyl-1,4-diazaspiro[4.5]dec-3-ene-2-thione is CC1CCC2(CC1)N=C(c1cccc(F)c1)C(=S)N2.
What is the InChIKey of 3-(3-fluorophenyl)-8-methyl-1,4-diazaspiro[4.5]dec-3-ene-2-thione?
The InChIKey is LXPHCRWIGRCKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2S/c1-10-5-7-15(8-6-10)17-13(14(19)18-15)11-3-2-4-12(16)9-11/h2-4,9-10H,5-8H2,1H3,(H,18,19).
What are the key properties of 3-(3-fluorophenyl)-8-methyl-1,4-diazaspiro[4.5]dec-3-ene-2-thione?
3-(3-fluorophenyl)-8-methyl-1,4-diazaspiro[4.5]dec-3-ene-2-thione has a molecular weight of 276.38 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-8-methyl-1,4-diazaspiro[4.5]dec-3-ene-2-thione is sourced from PubChem (CID 22428578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).