[8-ethyl-2-(4-fluorophenyl)-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-(4-methylphenyl)methanone

C23H24FN3OS — CID 7184443

IUPAC[8-ethyl-2-(4-fluorophenyl)-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-(4-methylphenyl)methanone
SMILESCCN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2C(=O)c1ccc(C)cc1
InChIInChI=1S/C23H24FN3OS/c1-3-26-14-12-23(13-15-26)25-20(17-8-10-19(24)11-9-17)22(29)27(23)21(28)18-6-4-16(2)5-7-18/h4-11H,3,12-15H2,1-2H3
InChIKeyBGOIPOYQWLDBBM-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.22
Rot. Bonds3

About [8-ethyl-2-(4-fluorophenyl)-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-(4-methylphenyl)methanone

[8-ethyl-2-(4-fluorophenyl)-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-(4-methylphenyl)methanone (PubChem CID 7184443) has the molecular formula C23H24FN3OS and a molecular weight of 409.53 g/mol. Its IUPAC name is [8-ethyl-2-(4-fluorophenyl)-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[8-ethyl-2-(4-fluorophenyl)-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-(4-methylphenyl)methanone
PubChem CID7184443
Molecular FormulaC23H24FN3OS
Molecular Weight409.53 g/mol
Exact Mass409.16
IUPAC Name[8-ethyl-2-(4-fluorophenyl)-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-(4-methylphenyl)methanone
SMILESCCN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2C(=O)c1ccc(C)cc1
InChIInChI=1S/C23H24FN3OS/c1-3-26-14-12-23(13-15-26)25-20(17-8-10-19(24)11-9-17)22(29)27(23)21(28)18-6-4-16(2)5-7-18/h4-11H,3,12-15H2,1-2H3
InChIKeyBGOIPOYQWLDBBM-UHFFFAOYSA-N
XLogP4.22
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-2-(4-fluorophenyl)-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-(4-methylphenyl)methanone?
The IUPAC name of [8-ethyl-2-(4-fluorophenyl)-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-(4-methylphenyl)methanone (CID 7184443) is [8-ethyl-2-(4-fluorophenyl)-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [8-ethyl-2-(4-fluorophenyl)-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [8-ethyl-2-(4-fluorophenyl)-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-(4-methylphenyl)methanone is CCN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2C(=O)c1ccc(C)cc1.
What is the InChIKey of [8-ethyl-2-(4-fluorophenyl)-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-(4-methylphenyl)methanone?
The InChIKey is BGOIPOYQWLDBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3OS/c1-3-26-14-12-23(13-15-26)25-20(17-8-10-19(24)11-9-17)22(29)27(23)21(28)18-6-4-16(2)5-7-18/h4-11H,3,12-15H2,1-2H3.
What are the key properties of [8-ethyl-2-(4-fluorophenyl)-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-(4-methylphenyl)methanone?
[8-ethyl-2-(4-fluorophenyl)-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-(4-methylphenyl)methanone has a molecular weight of 409.53 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-ethyl-2-(4-fluorophenyl)-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 7184443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).