(2R)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-oxo-N-prop-2-enylpropanimidothioate

C21H23FN2OS — CID 7912722

IUPAC(2R)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-oxo-N-prop-2-enylpropanimidothioate
SMILESC=CC/N=C(\[S-])[C@@H](C(=O)c1ccc(F)cc1)[n+]1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H23FN2OS/c1-5-12-23-20(26)18(19(25)15-6-8-17(22)9-7-15)24-13-10-16(11-14-24)21(2,3)4/h5-11,13-14,18H,1,12H2,2-4H3/t18-/m1/s1
InChIKeyDFGSTVYQVADEFF-GOSISDBHSA-N
MW370.49 g/mol
LogP3.97
Rot. Bonds6

About (2R)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-oxo-N-prop-2-enylpropanimidothioate

(2R)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-oxo-N-prop-2-enylpropanimidothioate (PubChem CID 7912722) has the molecular formula C21H23FN2OS and a molecular weight of 370.49 g/mol. Its IUPAC name is (2R)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-oxo-N-prop-2-enylpropanimidothioate.

Molecular Properties

Compound Name(2R)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-oxo-N-prop-2-enylpropanimidothioate
PubChem CID7912722
Molecular FormulaC21H23FN2OS
Molecular Weight370.49 g/mol
Exact Mass370.15
IUPAC Name(2R)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-oxo-N-prop-2-enylpropanimidothioate
SMILESC=CC/N=C(\[S-])[C@@H](C(=O)c1ccc(F)cc1)[n+]1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H23FN2OS/c1-5-12-23-20(26)18(19(25)15-6-8-17(22)9-7-15)24-13-10-16(11-14-24)21(2,3)4/h5-11,13-14,18H,1,12H2,2-4H3/t18-/m1/s1
InChIKeyDFGSTVYQVADEFF-GOSISDBHSA-N
XLogP3.97
TPSA33.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanimidothioate
CID 135847791
(2S)-3-(4-nitrophenyl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate
CID 8714734
(2S)-N-ethyl-3-(4-fluorophenyl)-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanimidothioate
CID 8653702
(2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate
CID 8653890
3-(4-tert-butylphenyl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate
CID 8653537
(2R)-3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 8861243
3-[4-(difluoromethoxy)phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 7777491
(2S)-3-(4-fluorophenyl)-N-(furan-2-ylmethyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanimidothioate
CID 8715450
N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 7777501
(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide
CID 135847792
(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(5-chlorothiophen-2-yl)-N-cyclopropyl-3-oxopropanimidothioate
CID 135560657
1-(4-fluorophenyl)-2-methylbut-3-en-1-one
CID 10954084

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-oxo-N-prop-2-enylpropanimidothioate?
The IUPAC name of (2R)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-oxo-N-prop-2-enylpropanimidothioate (CID 7912722) is (2R)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-oxo-N-prop-2-enylpropanimidothioate.
What is the SMILES notation for (2R)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-oxo-N-prop-2-enylpropanimidothioate?
The canonical SMILES for (2R)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-oxo-N-prop-2-enylpropanimidothioate is C=CC/N=C(\[S-])[C@@H](C(=O)c1ccc(F)cc1)[n+]1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2R)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-oxo-N-prop-2-enylpropanimidothioate?
The InChIKey is DFGSTVYQVADEFF-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23FN2OS/c1-5-12-23-20(26)18(19(25)15-6-8-17(22)9-7-15)24-13-10-16(11-14-24)21(2,3)4/h5-11,13-14,18H,1,12H2,2-4H3/t18-/m1/s1.
What are the key properties of (2R)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-oxo-N-prop-2-enylpropanimidothioate?
(2R)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-oxo-N-prop-2-enylpropanimidothioate has a molecular weight of 370.49 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-oxo-N-prop-2-enylpropanimidothioate is sourced from PubChem (CID 7912722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).