(2S)-3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide

C21H23F2N2O2S+ — CID 135753818

IUPAC(2S)-3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
SMILESC=CCNC(=S)[C@H](C(=O)c1ccc(OC(F)F)cc1)[n+]1ccc(CCC)cc1
InChIInChI=1S/C21H22F2N2O2S/c1-3-5-15-10-13-25(14-11-15)18(20(28)24-12-4-2)19(26)16-6-8-17(9-7-16)27-21(22)23/h4,6-11,13-14,18,21H,2-3,5,12H2,1H3/p+1/t18-/m0/s1
InChIKeyZCQUGDYJXIGNHP-SFHVURJKSA-O
MW405.49 g/mol
LogP4.05
Rot. Bonds10

About (2S)-3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide

(2S)-3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide (PubChem CID 135753818) has the molecular formula C21H23F2N2O2S+ and a molecular weight of 405.49 g/mol. Its IUPAC name is (2S)-3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide.

Molecular Properties

Compound Name(2S)-3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
PubChem CID135753818
Molecular FormulaC21H23F2N2O2S+
Molecular Weight405.49 g/mol
Exact Mass405.14
IUPAC Name(2S)-3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
SMILESC=CCNC(=S)[C@H](C(=O)c1ccc(OC(F)F)cc1)[n+]1ccc(CCC)cc1
InChIInChI=1S/C21H22F2N2O2S/c1-3-5-15-10-13-25(14-11-15)18(20(28)24-12-4-2)19(26)16-6-8-17(9-7-16)27-21(22)23/h4,6-11,13-14,18,21H,2-3,5,12H2,1H3/p+1/t18-/m0/s1
InChIKeyZCQUGDYJXIGNHP-SFHVURJKSA-O
XLogP4.05
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 8653891
N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
CID 7777502
(2S)-3-[4-(difluoromethoxy)phenyl]-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
CID 135714660
(2R)-3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 122407082
(2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 23375509
(2S)-3-(3-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanethioamide
CID 135761237
(2S)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 8653733
(2R)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 23375513
(2R)-3-[4-(difluoromethoxy)phenyl]-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanimidothioate
CID 8653866
3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate
CID 7481378
3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-yl-3-thiophen-2-ylpropanethioamide
CID 7481387
3-[4-(difluoromethoxy)phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 7777491

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide?
The IUPAC name of (2S)-3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide (CID 135753818) is (2S)-3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide.
What is the SMILES notation for (2S)-3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide?
The canonical SMILES for (2S)-3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide is C=CCNC(=S)[C@H](C(=O)c1ccc(OC(F)F)cc1)[n+]1ccc(CCC)cc1.
What is the InChIKey of (2S)-3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide?
The InChIKey is ZCQUGDYJXIGNHP-SFHVURJKSA-O. The full InChI is InChI=1S/C21H22F2N2O2S/c1-3-5-15-10-13-25(14-11-15)18(20(28)24-12-4-2)19(26)16-6-8-17(9-7-16)27-21(22)23/h4,6-11,13-14,18,21H,2-3,5,12H2,1H3/p+1/t18-/m0/s1.
What are the key properties of (2S)-3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide?
(2S)-3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide has a molecular weight of 405.49 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide is sourced from PubChem (CID 135753818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).