(E)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide

C23H25N2O2S+ — CID 135501973

IUPAC(E)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCC(C)(C)c1ccc(/C(O)=C(/C(=S)NCc2ccco2)[n+]2ccccc2)cc1
InChIInChI=1S/C23H24N2O2S/c1-23(2,3)18-11-9-17(10-12-18)21(26)20(25-13-5-4-6-14-25)22(28)24-16-19-8-7-15-27-19/h4-15H,16H2,1-3H3,(H-,24,26,28)/p+1
InChIKeyMHPXYPRYKBAARD-UHFFFAOYSA-O
MW393.53 g/mol
LogP4.87
Rot. Bonds5

About (E)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide

(E)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide (PubChem CID 135501973) has the molecular formula C23H25N2O2S+ and a molecular weight of 393.53 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
PubChem CID135501973
Molecular FormulaC23H25N2O2S+
Molecular Weight393.53 g/mol
Exact Mass393.16
IUPAC Name(E)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCC(C)(C)c1ccc(/C(O)=C(/C(=S)NCc2ccco2)[n+]2ccccc2)cc1
InChIInChI=1S/C23H24N2O2S/c1-23(2,3)18-11-9-17(10-12-18)21(26)20(25-13-5-4-6-14-25)22(28)24-16-19-8-7-15-27-19/h4-15H,16H2,1-3H3,(H-,24,26,28)/p+1
InChIKeyMHPXYPRYKBAARD-UHFFFAOYSA-O
XLogP4.87
TPSA49.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.87
H-Bond Donors ≤ 52
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)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide
CID 135982722
(E)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135982805
N-(furan-2-ylmethyl)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135473649
(Z)-N-(furan-2-ylmethyl)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135883713
(E)-1-(2-bromophenyl)-3-(furan-2-ylmethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 6182704
4-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-4-oxobutanamide
CID 110297954
N-(furan-2-ylmethyl)-2,2-dimethylpropanethioamide
CID 58911707
4-N-(2-tert-butylphenyl)-1-N-(furan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109046595
N-(furan-2-ylmethyl)-4-(phenylcarbamothioylamino)benzamide
CID 28638296
(Z)-3-(4-butan-2-ylphenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135941728
4-N-tert-butyl-1-N-(furan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 48845379
1-N-(furan-2-ylmethyl)-4-N-phenylbenzene-1,4-dicarboxamide
CID 109046573

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide (CID 135501973) is (E)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide is CC(C)(C)c1ccc(/C(O)=C(/C(=S)NCc2ccco2)[n+]2ccccc2)cc1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The InChIKey is MHPXYPRYKBAARD-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24N2O2S/c1-23(2,3)18-11-9-17(10-12-18)21(26)20(25-13-5-4-6-14-25)22(28)24-16-19-8-7-15-27-19/h4-15H,16H2,1-3H3,(H-,24,26,28)/p+1.
What are the key properties of (E)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?
(E)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide has a molecular weight of 393.53 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide is sourced from PubChem (CID 135501973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).