2-(4-tert-butylpyridin-1-ium-1-yl)-3-(2-ethoxyanilino)-3-sulfanylidene-1-(2,4,5-trimethylphenyl)prop-1-en-1-olate

C29H34N2O2S — CID 3918024

IUPAC2-(4-tert-butylpyridin-1-ium-1-yl)-3-(2-ethoxyanilino)-3-sulfanylidene-1-(2,4,5-trimethylphenyl)prop-1-en-1-olate
SMILESCCOc1ccccc1NC(=S)C(=C([O-])c1cc(C)c(C)cc1C)[n+]1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H34N2O2S/c1-8-33-25-12-10-9-11-24(25)30-28(34)26(31-15-13-22(14-16-31)29(5,6)7)27(32)23-18-20(3)19(2)17-21(23)4/h9-18H,8H2,1-7H3,(H-,30,32,34)
InChIKeyKMAPCSXSPIDDOC-UHFFFAOYSA-N
MW474.67 g/mol
LogP5.72
Rot. Bonds6

About 2-(4-tert-butylpyridin-1-ium-1-yl)-3-(2-ethoxyanilino)-3-sulfanylidene-1-(2,4,5-trimethylphenyl)prop-1-en-1-olate

2-(4-tert-butylpyridin-1-ium-1-yl)-3-(2-ethoxyanilino)-3-sulfanylidene-1-(2,4,5-trimethylphenyl)prop-1-en-1-olate (PubChem CID 3918024) has the molecular formula C29H34N2O2S and a molecular weight of 474.67 g/mol. Its IUPAC name is 2-(4-tert-butylpyridin-1-ium-1-yl)-3-(2-ethoxyanilino)-3-sulfanylidene-1-(2,4,5-trimethylphenyl)prop-1-en-1-olate.

Molecular Properties

Compound Name2-(4-tert-butylpyridin-1-ium-1-yl)-3-(2-ethoxyanilino)-3-sulfanylidene-1-(2,4,5-trimethylphenyl)prop-1-en-1-olate
PubChem CID3918024
Molecular FormulaC29H34N2O2S
Molecular Weight474.67 g/mol
Exact Mass474.23
IUPAC Name2-(4-tert-butylpyridin-1-ium-1-yl)-3-(2-ethoxyanilino)-3-sulfanylidene-1-(2,4,5-trimethylphenyl)prop-1-en-1-olate
SMILESCCOc1ccccc1NC(=S)C(=C([O-])c1cc(C)c(C)cc1C)[n+]1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H34N2O2S/c1-8-33-25-12-10-9-11-24(25)30-28(34)26(31-15-13-22(14-16-31)29(5,6)7)27(32)23-18-20(3)19(2)17-21(23)4/h9-18H,8H2,1-7H3,(H-,30,32,34)
InChIKeyKMAPCSXSPIDDOC-UHFFFAOYSA-N
XLogP5.72
TPSA48.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.67
LogP ≤ 55.72
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

(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-ethoxyanilino)-2-(4-ethylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
CID 6162604
2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-ethoxyanilino)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate
CID 3963194
3-(5-chlorothiophen-2-yl)-N-(2-ethoxyphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135761274
1-(2-ethoxyphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 19652810
1-(2-ethoxyphenyl)-3-[1-(2-methylphenyl)ethyl]thiourea
CID 133207092
2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3,5-dimethylanilino)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate
CID 3877190
(E)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide
CID 135949722
5-(4-tert-butylanilino)-N-(2-ethoxyphenyl)pyridine-3-carboxamide
CID 109244073
1-[(3,5-dimethylphenyl)methyl]-3-(2-ethoxyphenyl)thiourea
CID 3837590
N-(2-ethoxyphenyl)-2,5-dihydropyrrole-1-carbothioamide
CID 23828847
(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-(4-nitrophenyl)-N-phenylprop-2-enethioamide
CID 135906434
1-(4,6-dimethylpyrimidin-2-yl)-3-(2-ethoxyphenyl)thiourea
CID 19678089

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylpyridin-1-ium-1-yl)-3-(2-ethoxyanilino)-3-sulfanylidene-1-(2,4,5-trimethylphenyl)prop-1-en-1-olate?
The IUPAC name of 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) is 2-(4-tert-butylpyridin-1-ium-1-yl)-3-(2-ethoxyanilino)-3-sulfanylidene-1-(2,4,5-trimethylphenyl)prop-1-en-1-olate.
What is the SMILES notation for 2-(4-tert-butylpyridin-1-ium-1-yl)-3-(2-ethoxyanilino)-3-sulfanylidene-1-(2,4,5-trimethylphenyl)prop-1-en-1-olate?
The canonical SMILES for 2-(4-tert-butylpyridin-1-ium-1-yl)-3-(2-ethoxyanilino)-3-sulfanylidene-1-(2,4,5-trimethylphenyl)prop-1-en-1-olate is CCOc1ccccc1NC(=S)C(=C([O-])c1cc(C)c(C)cc1C)[n+]1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(4-tert-butylpyridin-1-ium-1-yl)-3-(2-ethoxyanilino)-3-sulfanylidene-1-(2,4,5-trimethylphenyl)prop-1-en-1-olate?
The InChIKey is KMAPCSXSPIDDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2S/c1-8-33-25-12-10-9-11-24(25)30-28(34)26(31-15-13-22(14-16-31)29(5,6)7)27(32)23-18-20(3)19(2)17-21(23)4/h9-18H,8H2,1-7H3,(H-,30,32,34).
What are the key properties of 2-(4-tert-butylpyridin-1-ium-1-yl)-3-(2-ethoxyanilino)-3-sulfanylidene-1-(2,4,5-trimethylphenyl)prop-1-en-1-olate?
2-(4-tert-butylpyridin-1-ium-1-yl)-3-(2-ethoxyanilino)-3-sulfanylidene-1-(2,4,5-trimethylphenyl)prop-1-en-1-olate has a molecular weight of 474.67 g/mol, XLogP of 5.72, 6 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-(2-ethoxyanilino)-3-sulfanylidene-1-(2,4,5-trimethylphenyl)prop-1-en-1-olate is sourced from PubChem (CID 3918024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).