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

C21H20F2N3OS+ — CID 2151657

IUPAC(3-fluorophenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4-diaza-8-azoniaspiro[4.5]dec-1-en-4-yl]methanone
SMILESC[NH+]1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2C(=O)c1cccc(F)c1
InChIInChI=1S/C21H19F2N3OS/c1-25-11-9-21(10-12-25)24-18(14-5-7-16(22)8-6-14)20(28)26(21)19(27)15-3-2-4-17(23)13-15/h2-8,13H,9-12H2,1H3/p+1
InChIKeyAESVVEBGTHASLO-UHFFFAOYSA-O
MW400.47 g/mol
LogP2.24
Rot. Bonds2

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

(3-fluorophenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4-diaza-8-azoniaspiro[4.5]dec-1-en-4-yl]methanone (PubChem CID 2151657) has the molecular formula C21H20F2N3OS+ and a molecular weight of 400.47 g/mol. Its IUPAC name is (3-fluorophenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4-diaza-8-azoniaspiro[4.5]dec-1-en-4-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4-diaza-8-azoniaspiro[4.5]dec-1-en-4-yl]methanone
PubChem CID2151657
Molecular FormulaC21H20F2N3OS+
Molecular Weight400.47 g/mol
Exact Mass400.13
IUPAC Name(3-fluorophenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4-diaza-8-azoniaspiro[4.5]dec-1-en-4-yl]methanone
SMILESC[NH+]1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2C(=O)c1cccc(F)c1
InChIInChI=1S/C21H19F2N3OS/c1-25-11-9-21(10-12-25)24-18(14-5-7-16(22)8-6-14)20(28)26(21)19(27)15-3-2-4-17(23)13-15/h2-8,13H,9-12H2,1H3/p+1
InChIKeyAESVVEBGTHASLO-UHFFFAOYSA-O
XLogP2.24
TPSA37.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-diaza-8-azoniaspiro[4.5]dec-1-en-4-yl]-(3-methoxyphenyl)methanone
CID 2151665
[4-(4-tert-butylphenyl)-2,2-dimethyl-5-sulfanylideneimidazol-1-yl]-(3-fluorophenyl)methanone
CID 50743898
(3-methylphenyl)-[2-(3-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone
CID 50743858
[2-(4-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.6]undec-1-en-4-yl]-(4-fluorophenyl)methanone
CID 50743870
[2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl]-(3-methylphenyl)methanone
CID 50743845
[4-(3-chlorophenyl)-2,2-dimethyl-5-sulfanylideneimidazol-1-yl]-(4-fluorophenyl)methanone
CID 50743933
(4-chloro-3-nitrophenyl)-(2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl)methanone
CID 46247025
[2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(4-methoxyphenyl)methanone
CID 50743986
[2-(4-bromophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 22428996
3-(4-bromophenyl)-8-(3-fluorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 22577431
[2,2-dimethyl-4-(3-methylphenyl)-5-sulfanylideneimidazol-1-yl]-phenylmethanone
CID 50743917
(3-fluorophenyl)-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methanone
CID 6948315

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4-diaza-8-azoniaspiro[4.5]dec-1-en-4-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4-diaza-8-azoniaspiro[4.5]dec-1-en-4-yl]methanone (CID 2151657) is (3-fluorophenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4-diaza-8-azoniaspiro[4.5]dec-1-en-4-yl]methanone.
What is the SMILES notation for (3-fluorophenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4-diaza-8-azoniaspiro[4.5]dec-1-en-4-yl]methanone?
The canonical SMILES for (3-fluorophenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4-diaza-8-azoniaspiro[4.5]dec-1-en-4-yl]methanone is C[NH+]1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2C(=O)c1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4-diaza-8-azoniaspiro[4.5]dec-1-en-4-yl]methanone?
The InChIKey is AESVVEBGTHASLO-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19F2N3OS/c1-25-11-9-21(10-12-25)24-18(14-5-7-16(22)8-6-14)20(28)26(21)19(27)15-3-2-4-17(23)13-15/h2-8,13H,9-12H2,1H3/p+1.
What are the key properties of (3-fluorophenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4-diaza-8-azoniaspiro[4.5]dec-1-en-4-yl]methanone?
(3-fluorophenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4-diaza-8-azoniaspiro[4.5]dec-1-en-4-yl]methanone has a molecular weight of 400.47 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4-diaza-8-azoniaspiro[4.5]dec-1-en-4-yl]methanone is sourced from PubChem (CID 2151657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).