3-[4-(difluoromethylsulfanyl)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-(2,4,5-trimethylphenyl)prop-1-en-1-olate

C24H22F2N2OS2 — CID 3997635

IUPAC3-[4-(difluoromethylsulfanyl)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-(2,4,5-trimethylphenyl)prop-1-en-1-olate
SMILESCc1cc(C)c(C([O-])=C(C(=S)Nc2ccc(SC(F)F)cc2)[n+]2ccccc2)cc1C
InChIInChI=1S/C24H22F2N2OS2/c1-15-13-17(3)20(14-16(15)2)22(29)21(28-11-5-4-6-12-28)23(30)27-18-7-9-19(10-8-18)31-24(25)26/h4-14,24H,1-3H3,(H-,27,29,30)
InChIKeyLMMGQONIUATIPL-UHFFFAOYSA-N
MW456.58 g/mol
LogP5.34
Rot. Bonds6

About 3-[4-(difluoromethylsulfanyl)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-(2,4,5-trimethylphenyl)prop-1-en-1-olate

3-[4-(difluoromethylsulfanyl)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-(2,4,5-trimethylphenyl)prop-1-en-1-olate (PubChem CID 3997635) has the molecular formula C24H22F2N2OS2 and a molecular weight of 456.58 g/mol. Its IUPAC name is 3-[4-(difluoromethylsulfanyl)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-(2,4,5-trimethylphenyl)prop-1-en-1-olate.

Molecular Properties

Compound Name3-[4-(difluoromethylsulfanyl)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-(2,4,5-trimethylphenyl)prop-1-en-1-olate
PubChem CID3997635
Molecular FormulaC24H22F2N2OS2
Molecular Weight456.58 g/mol
Exact Mass456.11
IUPAC Name3-[4-(difluoromethylsulfanyl)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-(2,4,5-trimethylphenyl)prop-1-en-1-olate
SMILESCc1cc(C)c(C([O-])=C(C(=S)Nc2ccc(SC(F)F)cc2)[n+]2ccccc2)cc1C
InChIInChI=1S/C24H22F2N2OS2/c1-15-13-17(3)20(14-16(15)2)22(29)21(28-11-5-4-6-12-28)23(30)27-18-7-9-19(10-8-18)31-24(25)26/h4-14,24H,1-3H3,(H-,27,29,30)
InChIKeyLMMGQONIUATIPL-UHFFFAOYSA-N
XLogP5.34
TPSA38.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(2-bromophenyl)-3-[4-(difluoromethylsulfanyl)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 42992908
1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 8714830
3-[4-(difluoromethoxy)phenyl]-N-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135530245
1-(4-chlorophenyl)-3-(3-fluoro-4-methylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 8861592
N-[4-(difluoromethoxy)phenyl]-3-(3,4-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 136755717
(E)-3-anilino-1-naphthalen-2-yl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 6008693
3-(3,4-dimethylanilino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 8714842
3-(4-fluorophenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135413098
(E)-3-hydroxy-3-(4-methylphenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135539661
1-(4-fluorophenyl)-3-(3-methoxyanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 3641425
2-(4-tert-butylpyridin-1-ium-1-yl)-3-(2-ethoxyanilino)-3-sulfanylidene-1-(2,4,5-trimethylphenyl)prop-1-en-1-olate
CID 3918024
1-(5-chlorothiophen-2-yl)-3-[4-(difluoromethoxy)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 3924927

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethylsulfanyl)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-(2,4,5-trimethylphenyl)prop-1-en-1-olate?
The IUPAC name of 3-[4-(difluoromethylsulfanyl)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-(2,4,5-trimethylphenyl)prop-1-en-1-olate (CID 3997635) is 3-[4-(difluoromethylsulfanyl)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-(2,4,5-trimethylphenyl)prop-1-en-1-olate.
What is the SMILES notation for 3-[4-(difluoromethylsulfanyl)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-(2,4,5-trimethylphenyl)prop-1-en-1-olate?
The canonical SMILES for 3-[4-(difluoromethylsulfanyl)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-(2,4,5-trimethylphenyl)prop-1-en-1-olate is Cc1cc(C)c(C([O-])=C(C(=S)Nc2ccc(SC(F)F)cc2)[n+]2ccccc2)cc1C.
What is the InChIKey of 3-[4-(difluoromethylsulfanyl)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-(2,4,5-trimethylphenyl)prop-1-en-1-olate?
The InChIKey is LMMGQONIUATIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N2OS2/c1-15-13-17(3)20(14-16(15)2)22(29)21(28-11-5-4-6-12-28)23(30)27-18-7-9-19(10-8-18)31-24(25)26/h4-14,24H,1-3H3,(H-,27,29,30).
What are the key properties of 3-[4-(difluoromethylsulfanyl)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-(2,4,5-trimethylphenyl)prop-1-en-1-olate?
3-[4-(difluoromethylsulfanyl)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-(2,4,5-trimethylphenyl)prop-1-en-1-olate has a molecular weight of 456.58 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethylsulfanyl)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-(2,4,5-trimethylphenyl)prop-1-en-1-olate is sourced from PubChem (CID 3997635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).