[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4-diaza-8-azoniaspiro[4.5]dec-1-en-4-yl]-(3-methoxyphenyl)methanone

C22H23FN3O2S+ — CID 2151665

IUPAC[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4-diaza-8-azoniaspiro[4.5]dec-1-en-4-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2C(=S)C(c3ccc(F)cc3)=NC23CC[NH+](C)CC3)c1
InChIInChI=1S/C22H22FN3O2S/c1-25-12-10-22(11-13-25)24-19(15-6-8-17(23)9-7-15)21(29)26(22)20(27)16-4-3-5-18(14-16)28-2/h3-9,14H,10-13H2,1-2H3/p+1
InChIKeyDXBLITKPYFTHEC-UHFFFAOYSA-O
MW412.51 g/mol
LogP2.11
Rot. Bonds3

About [2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4-diaza-8-azoniaspiro[4.5]dec-1-en-4-yl]-(3-methoxyphenyl)methanone

[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4-diaza-8-azoniaspiro[4.5]dec-1-en-4-yl]-(3-methoxyphenyl)methanone (PubChem CID 2151665) has the molecular formula C22H23FN3O2S+ and a molecular weight of 412.51 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4-diaza-8-azoniaspiro[4.5]dec-1-en-4-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4-diaza-8-azoniaspiro[4.5]dec-1-en-4-yl]-(3-methoxyphenyl)methanone
PubChem CID2151665
Molecular FormulaC22H23FN3O2S+
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4-diaza-8-azoniaspiro[4.5]dec-1-en-4-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2C(=S)C(c3ccc(F)cc3)=NC23CC[NH+](C)CC3)c1
InChIInChI=1S/C22H22FN3O2S/c1-25-12-10-22(11-13-25)24-19(15-6-8-17(23)9-7-15)21(29)26(22)20(27)16-4-3-5-18(14-16)28-2/h3-9,14H,10-13H2,1-2H3/p+1
InChIKeyDXBLITKPYFTHEC-UHFFFAOYSA-O
XLogP2.11
TPSA46.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methylphenyl)-[2-(3-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone
CID 50743858
(3,4-dimethoxyphenyl)-(2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl)methanone
CID 18592510
(3,4-dimethoxyphenyl)-[2-(4-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone
CID 18592509
[2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(4-methoxyphenyl)methanone
CID 50743986
4-benzoyl-2-(4-methoxyphenyl)-1,4-diazaspiro[4.5]dec-1-en-3-one
CID 22424943
[4-(4-tert-butylphenyl)-2,2-dimethyl-5-sulfanylideneimidazol-1-yl]-(3-fluorophenyl)methanone
CID 50743898
[2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl]-(3-methylphenyl)methanone
CID 50743845
[2-(4-bromophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 22428996
(8-fluoro-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-methoxyphenyl)methanone
CID 23968333
2-[[2-(4-fluorophenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 22428579
(3-methoxyphenyl)-[4-(4-methylpiperazine-1,4-diium-1-yl)piperidin-1-yl]methanone
CID 3318454
[3-(difluoromethoxy)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 2312190

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4-diaza-8-azoniaspiro[4.5]dec-1-en-4-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4-diaza-8-azoniaspiro[4.5]dec-1-en-4-yl]-(3-methoxyphenyl)methanone (CID 2151665) is [2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4-diaza-8-azoniaspiro[4.5]dec-1-en-4-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4-diaza-8-azoniaspiro[4.5]dec-1-en-4-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4-diaza-8-azoniaspiro[4.5]dec-1-en-4-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2C(=S)C(c3ccc(F)cc3)=NC23CC[NH+](C)CC3)c1.
What is the InChIKey of [2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4-diaza-8-azoniaspiro[4.5]dec-1-en-4-yl]-(3-methoxyphenyl)methanone?
The InChIKey is DXBLITKPYFTHEC-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22FN3O2S/c1-25-12-10-22(11-13-25)24-19(15-6-8-17(23)9-7-15)21(29)26(22)20(27)16-4-3-5-18(14-16)28-2/h3-9,14H,10-13H2,1-2H3/p+1.
What are the key properties of [2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4-diaza-8-azoniaspiro[4.5]dec-1-en-4-yl]-(3-methoxyphenyl)methanone?
[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4-diaza-8-azoniaspiro[4.5]dec-1-en-4-yl]-(3-methoxyphenyl)methanone has a molecular weight of 412.51 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4-diaza-8-azoniaspiro[4.5]dec-1-en-4-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 2151665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).