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

C22H22FN3OS — CID 2138303

IUPAC(8-ethyl-2-phenyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl)-(3-fluorophenyl)methanone
SMILESCCN1CCC2(CC1)N=C(c1ccccc1)C(=S)N2C(=O)c1cccc(F)c1
InChIInChI=1S/C22H22FN3OS/c1-2-25-13-11-22(12-14-25)24-19(16-7-4-3-5-8-16)21(28)26(22)20(27)17-9-6-10-18(23)15-17/h3-10,15H,2,11-14H2,1H3
InChIKeyFWAFPUHVDFOROM-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)-(3-fluorophenyl)methanone

(8-ethyl-2-phenyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl)-(3-fluorophenyl)methanone (PubChem CID 2138303) 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)-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name(8-ethyl-2-phenyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl)-(3-fluorophenyl)methanone
PubChem CID2138303
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)-(3-fluorophenyl)methanone
SMILESCCN1CCC2(CC1)N=C(c1ccccc1)C(=S)N2C(=O)c1cccc(F)c1
InChIInChI=1S/C22H22FN3OS/c1-2-25-13-11-22(12-14-25)24-19(16-7-4-3-5-8-16)21(28)26(22)20(27)17-9-6-10-18(23)15-17/h3-10,15H,2,11-14H2,1H3
InChIKeyFWAFPUHVDFOROM-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'}

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Related Compounds

[2-(4-Fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-phenylmethanone
CID 2151646
(4-Tert-butylphenyl)-[8-ethyl-2-(4-fluorophenyl)-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone
CID 2151742
8-Ethyl-3-(4-fluorophenyl)-1-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione
CID 7184443
[2-(4-Fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-(4-methylphenyl)methanone
CID 2151648
(4-Tert-butylphenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone
CID 2151650
(2,2-Dimethyl-4-phenyl-5-sulfanylideneimidazol-1-yl)-phenylmethanone
CID 6621502
8-Benzyl-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20962122
3-(3-Fluorophenyl)-8-[(4-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20962355
1,3-dibenzoyl-3,4,5,6-tetrahydropyrimidine-2(1H)-thione
CID 42598248
8-[(2-Fluorophenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-EN-2-one
CID 53029519
3-(3-Fluorophenyl)-8-[(2-fluorophenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-EN-2-one
CID 53029524
8-(2-Fluorobenzyl)-3-(m-tolyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029525

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)-(3-fluorophenyl)methanone?
The IUPAC name of (8-ethyl-2-phenyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl)-(3-fluorophenyl)methanone (CID 2138303) is (8-ethyl-2-phenyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl)-(3-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)-(3-fluorophenyl)methanone?
The canonical SMILES for (8-ethyl-2-phenyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl)-(3-fluorophenyl)methanone is CCN1CCC2(CC1)N=C(c1ccccc1)C(=S)N2C(=O)c1cccc(F)c1.
What is the InChIKey of (8-ethyl-2-phenyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl)-(3-fluorophenyl)methanone?
The InChIKey is FWAFPUHVDFOROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3OS/c1-2-25-13-11-22(12-14-25)24-19(16-7-4-3-5-8-16)21(28)26(22)20(27)17-9-6-10-18(23)15-17/h3-10,15H,2,11-14H2,1H3.
What are the key properties of (8-ethyl-2-phenyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl)-(3-fluorophenyl)methanone?
(8-ethyl-2-phenyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl)-(3-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)-(3-fluorophenyl)methanone is sourced from PubChem (CID 2138303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).