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

C15H18FN3S — CID 2151523

IUPAC8-ethyl-3-(4-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione
SMILESCCN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2
InChIInChI=1S/C15H18FN3S/c1-2-19-9-7-15(8-10-19)17-13(14(20)18-15)11-3-5-12(16)6-4-11/h3-6H,2,7-10H2,1H3,(H,18,20)
InChIKeyXNRKZNQXLXNLJP-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.36
Rot. Bonds2

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

8-ethyl-3-(4-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione (PubChem CID 2151523) has the molecular formula C15H18FN3S and a molecular weight of 291.39 g/mol. Its IUPAC name is 8-ethyl-3-(4-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione.

Molecular Properties

Compound Name8-ethyl-3-(4-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione
PubChem CID2151523
Molecular FormulaC15H18FN3S
Molecular Weight291.39 g/mol
Exact Mass291.12
IUPAC Name8-ethyl-3-(4-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione
SMILESCCN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2
InChIInChI=1S/C15H18FN3S/c1-2-19-9-7-15(8-10-19)17-13(14(20)18-15)11-3-5-12(16)6-4-11/h3-6H,2,7-10H2,1H3,(H,18,20)
InChIKeyXNRKZNQXLXNLJP-UHFFFAOYSA-N
XLogP2.36
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.36
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 8-ethyl-3-(4-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione?
The IUPAC name of 8-ethyl-3-(4-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione (CID 2151523) is 8-ethyl-3-(4-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione.
What is the SMILES notation for 8-ethyl-3-(4-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione?
The canonical SMILES for 8-ethyl-3-(4-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione is CCN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2.
What is the InChIKey of 8-ethyl-3-(4-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione?
The InChIKey is XNRKZNQXLXNLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3S/c1-2-19-9-7-15(8-10-19)17-13(14(20)18-15)11-3-5-12(16)6-4-11/h3-6H,2,7-10H2,1H3,(H,18,20).
What are the key properties of 8-ethyl-3-(4-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione?
8-ethyl-3-(4-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione has a molecular weight of 291.39 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-3-(4-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione is sourced from PubChem (CID 2151523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).