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

C22H22FN3OS — CID 2138301

IUPAC(8-ethyl-2-phenyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl)-(4-fluorophenyl)methanone
SMILESCCN1CCC2(CC1)N=C(c1ccccc1)C(=S)N2C(=O)c1ccc(F)cc1
InChIInChI=1S/C22H22FN3OS/c1-2-25-14-12-22(13-15-25)24-19(16-6-4-3-5-7-16)21(28)26(22)20(27)17-8-10-18(23)11-9-17/h3-11H,2,12-15H2,1H3
InChIKeyAXJHXVBMEUSTFK-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.91
Rot. Bonds3

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

(8-ethyl-2-phenyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl)-(4-fluorophenyl)methanone (PubChem CID 2138301) has the molecular formula C22H22FN3OS and a molecular weight of 395.50 g/mol. Its IUPAC name is (8-ethyl-2-phenyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl)-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name(8-ethyl-2-phenyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl)-(4-fluorophenyl)methanone
PubChem CID2138301
Molecular FormulaC22H22FN3OS
Molecular Weight395.50 g/mol
Exact Mass395.15
IUPAC Name(8-ethyl-2-phenyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl)-(4-fluorophenyl)methanone
SMILESCCN1CCC2(CC1)N=C(c1ccccc1)C(=S)N2C(=O)c1ccc(F)cc1
InChIInChI=1S/C22H22FN3OS/c1-2-25-14-12-22(13-15-25)24-19(16-6-4-3-5-7-16)21(28)26(22)20(27)17-8-10-18(23)11-9-17/h3-11H,2,12-15H2,1H3
InChIKeyAXJHXVBMEUSTFK-UHFFFAOYSA-N
XLogP3.91
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8-ethyl-2-phenyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl)-(4-fluorophenyl)methanone?
The IUPAC name of (8-ethyl-2-phenyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl)-(4-fluorophenyl)methanone (CID 2138301) is (8-ethyl-2-phenyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl)-(4-fluorophenyl)methanone.
What is the SMILES notation for (8-ethyl-2-phenyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl)-(4-fluorophenyl)methanone?
The canonical SMILES for (8-ethyl-2-phenyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl)-(4-fluorophenyl)methanone is CCN1CCC2(CC1)N=C(c1ccccc1)C(=S)N2C(=O)c1ccc(F)cc1.
What is the InChIKey of (8-ethyl-2-phenyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl)-(4-fluorophenyl)methanone?
The InChIKey is AXJHXVBMEUSTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3OS/c1-2-25-14-12-22(13-15-25)24-19(16-6-4-3-5-7-16)21(28)26(22)20(27)17-8-10-18(23)11-9-17/h3-11H,2,12-15H2,1H3.
What are the key properties of (8-ethyl-2-phenyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl)-(4-fluorophenyl)methanone?
(8-ethyl-2-phenyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl)-(4-fluorophenyl)methanone has a molecular weight of 395.50 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-ethyl-2-phenyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl)-(4-fluorophenyl)methanone is sourced from PubChem (CID 2138301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).