2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3,5-dimethylanilino)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate

C24H26N2OS2 — CID 3877190

IUPAC2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3,5-dimethylanilino)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate
SMILESCc1cc(C)cc(NC(=S)C(=C([O-])c2cccs2)[n+]2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C24H26N2OS2/c1-16-13-17(2)15-19(14-16)25-23(28)21(22(27)20-7-6-12-29-20)26-10-8-18(9-11-26)24(3,4)5/h6-15H,1-5H3,(H-,25,27,28)
InChIKeyNZVSTHZDTBLYLS-UHFFFAOYSA-N
MW422.62 g/mol
LogP5.08
Rot. Bonds4

About 2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3,5-dimethylanilino)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate

2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3,5-dimethylanilino)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate (PubChem CID 3877190) has the molecular formula C24H26N2OS2 and a molecular weight of 422.62 g/mol. Its IUPAC name is 2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3,5-dimethylanilino)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate.

Molecular Properties

Compound Name2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3,5-dimethylanilino)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate
PubChem CID3877190
Molecular FormulaC24H26N2OS2
Molecular Weight422.62 g/mol
Exact Mass422.15
IUPAC Name2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3,5-dimethylanilino)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate
SMILESCc1cc(C)cc(NC(=S)C(=C([O-])c2cccs2)[n+]2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C24H26N2OS2/c1-16-13-17(2)15-19(14-16)25-23(28)21(22(27)20-7-6-12-29-20)26-10-8-18(9-11-26)24(3,4)5/h6-15H,1-5H3,(H-,25,27,28)
InChIKeyNZVSTHZDTBLYLS-UHFFFAOYSA-N
XLogP5.08
TPSA38.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.62
LogP ≤ 55.08
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

2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-ethoxyanilino)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate
CID 3963194
2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide
CID 135443808
3-(3-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate
CID 8861545
3-(3-chloroanilino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate
CID 8715276
2-(4-tert-butylpyridin-1-ium-1-yl)-N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide
CID 135481522
(E)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
CID 135887955
3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide
CID 135761399
(E)-N-(2,6-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
CID 135401235
3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
CID 135561985
(Z)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-fluorophenyl)-3-hydroxy-3-thiophen-2-ylprop-2-enethioamide
CID 135959048
(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(2,5-dichlorophenyl)-3-hydroxy-N-phenylprop-2-enethioamide
CID 135931458
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3,5-dimethylanilino)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate?
The IUPAC name of 2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3,5-dimethylanilino)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate (CID 3877190) is 2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3,5-dimethylanilino)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate.
What is the SMILES notation for 2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3,5-dimethylanilino)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate?
The canonical SMILES for 2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3,5-dimethylanilino)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate is Cc1cc(C)cc(NC(=S)C(=C([O-])c2cccs2)[n+]2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3,5-dimethylanilino)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate?
The InChIKey is NZVSTHZDTBLYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2OS2/c1-16-13-17(2)15-19(14-16)25-23(28)21(22(27)20-7-6-12-29-20)26-10-8-18(9-11-26)24(3,4)5/h6-15H,1-5H3,(H-,25,27,28).
What are the key properties of 2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3,5-dimethylanilino)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate?
2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3,5-dimethylanilino)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate has a molecular weight of 422.62 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3,5-dimethylanilino)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate is sourced from PubChem (CID 3877190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).