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

C14H16FN3S — CID 2151521

IUPAC3-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione
SMILESCN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2
InChIInChI=1S/C14H16FN3S/c1-18-8-6-14(7-9-18)16-12(13(19)17-14)10-2-4-11(15)5-3-10/h2-5H,6-9H2,1H3,(H,17,19)
InChIKeyVAGKDDNUHCEWEH-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.97
Rot. Bonds1

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

3-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione (PubChem CID 2151521) has the molecular formula C14H16FN3S and a molecular weight of 277.37 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione
PubChem CID2151521
Molecular FormulaC14H16FN3S
Molecular Weight277.37 g/mol
Exact Mass277.10
IUPAC Name3-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione
SMILESCN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2
InChIInChI=1S/C14H16FN3S/c1-18-8-6-14(7-9-18)16-12(13(19)17-14)10-2-4-11(15)5-3-10/h2-5H,6-9H2,1H3,(H,17,19)
InChIKeyVAGKDDNUHCEWEH-UHFFFAOYSA-N
XLogP1.97
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione?
The IUPAC name of 3-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione (CID 2151521) is 3-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione.
What is the SMILES notation for 3-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione?
The canonical SMILES for 3-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione is CN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2.
What is the InChIKey of 3-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione?
The InChIKey is VAGKDDNUHCEWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3S/c1-18-8-6-14(7-9-18)16-12(13(19)17-14)10-2-4-11(15)5-3-10/h2-5H,6-9H2,1H3,(H,17,19).
What are the key properties of 3-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione?
3-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione has a molecular weight of 277.37 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione is sourced from PubChem (CID 2151521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).