(2R)-N-(furan-2-ylmethyl)-3-(4-methylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide

C20H19N2O2S+ — CID 40578206

IUPAC(2R)-N-(furan-2-ylmethyl)-3-(4-methylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
SMILESCc1ccc(C(=O)[C@H](C(=S)NCc2ccco2)[n+]2ccccc2)cc1
InChIInChI=1S/C20H18N2O2S/c1-15-7-9-16(10-8-15)19(23)18(22-11-3-2-4-12-22)20(25)21-14-17-6-5-13-24-17/h2-13,18H,14H2,1H3/p+1/t18-/m1/s1
InChIKeyABBUUVOJEXOVQE-GOSISDBHSA-O
MW351.45 g/mol
LogP3.42
Rot. Bonds6

About (2R)-N-(furan-2-ylmethyl)-3-(4-methylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide

(2R)-N-(furan-2-ylmethyl)-3-(4-methylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide (PubChem CID 40578206) has the molecular formula C20H19N2O2S+ and a molecular weight of 351.45 g/mol. Its IUPAC name is (2R)-N-(furan-2-ylmethyl)-3-(4-methylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide.

Molecular Properties

Compound Name(2R)-N-(furan-2-ylmethyl)-3-(4-methylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
PubChem CID40578206
Molecular FormulaC20H19N2O2S+
Molecular Weight351.45 g/mol
Exact Mass351.12
IUPAC Name(2R)-N-(furan-2-ylmethyl)-3-(4-methylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
SMILESCc1ccc(C(=O)[C@H](C(=S)NCc2ccco2)[n+]2ccccc2)cc1
InChIInChI=1S/C20H18N2O2S/c1-15-7-9-16(10-8-15)19(23)18(22-11-3-2-4-12-22)20(25)21-14-17-6-5-13-24-17/h2-13,18H,14H2,1H3/p+1/t18-/m1/s1
InChIKeyABBUUVOJEXOVQE-GOSISDBHSA-O
XLogP3.42
TPSA46.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[4-(difluoromethoxy)phenyl]-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
CID 135714660
(2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanethioamide
CID 135761599
1-(furan-2-ylmethyl)-3-[(4-methylphenyl)methyl]urea
CID 17399631
N'-(furan-2-ylmethyl)-N-[(4-methylphenyl)methyl]oxamide
CID 2188176
N-[2-(furan-2-yl)ethyl]-4-methylbenzamide
CID 5305680
N-(furan-2-ylmethyl)-2-[(4-methylphenyl)methylamino]propanamide
CID 43084593
N-(furan-2-ylmethyl)acetamide
CID 2394850
N-[3-(furan-2-ylmethylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 1100468
(2R)-N-(furan-2-ylmethyl)-2-hydroxypropanamide
CID 93242884
N-(furan-2-ylmethyl)-3-methylbenzamide
CID 796307
4-N-tert-butyl-1-N-(furan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 48845379
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 8535095

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(furan-2-ylmethyl)-3-(4-methylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide?
The IUPAC name of (2R)-N-(furan-2-ylmethyl)-3-(4-methylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide (CID 40578206) is (2R)-N-(furan-2-ylmethyl)-3-(4-methylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide.
What is the SMILES notation for (2R)-N-(furan-2-ylmethyl)-3-(4-methylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide?
The canonical SMILES for (2R)-N-(furan-2-ylmethyl)-3-(4-methylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide is Cc1ccc(C(=O)[C@H](C(=S)NCc2ccco2)[n+]2ccccc2)cc1.
What is the InChIKey of (2R)-N-(furan-2-ylmethyl)-3-(4-methylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide?
The InChIKey is ABBUUVOJEXOVQE-GOSISDBHSA-O. The full InChI is InChI=1S/C20H18N2O2S/c1-15-7-9-16(10-8-15)19(23)18(22-11-3-2-4-12-22)20(25)21-14-17-6-5-13-24-17/h2-13,18H,14H2,1H3/p+1/t18-/m1/s1.
What are the key properties of (2R)-N-(furan-2-ylmethyl)-3-(4-methylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide?
(2R)-N-(furan-2-ylmethyl)-3-(4-methylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide has a molecular weight of 351.45 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(furan-2-ylmethyl)-3-(4-methylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide is sourced from PubChem (CID 40578206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).