(2R)-3-[4-(difluoromethoxy)phenyl]-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanimidothioate

C20H21F2N3O2S — CID 8653866

IUPAC(2R)-3-[4-(difluoromethoxy)phenyl]-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanimidothioate
SMILESC=CC/N=C(\[S-])[C@@H](C(=O)c1ccc(OC(F)F)cc1)[n+]1ccc(N(C)C)cc1
InChIInChI=1S/C20H21F2N3O2S/c1-4-11-23-19(28)17(25-12-9-15(10-13-25)24(2)3)18(26)14-5-7-16(8-6-14)27-20(21)22/h4-10,12-13,17,20H,1,11H2,2-3H3/t17-/m1/s1
InChIKeyDNGCSCMQGVZSKA-QGZVFWFLSA-N
MW405.47 g/mol
LogP3.20
Rot. Bonds9

About (2R)-3-[4-(difluoromethoxy)phenyl]-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanimidothioate

(2R)-3-[4-(difluoromethoxy)phenyl]-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanimidothioate (PubChem CID 8653866) has the molecular formula C20H21F2N3O2S and a molecular weight of 405.47 g/mol. Its IUPAC name is (2R)-3-[4-(difluoromethoxy)phenyl]-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanimidothioate.

Molecular Properties

Compound Name(2R)-3-[4-(difluoromethoxy)phenyl]-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanimidothioate
PubChem CID8653866
Molecular FormulaC20H21F2N3O2S
Molecular Weight405.47 g/mol
Exact Mass405.13
IUPAC Name(2R)-3-[4-(difluoromethoxy)phenyl]-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanimidothioate
SMILESC=CC/N=C(\[S-])[C@@H](C(=O)c1ccc(OC(F)F)cc1)[n+]1ccc(N(C)C)cc1
InChIInChI=1S/C20H21F2N3O2S/c1-4-11-23-19(28)17(25-12-9-15(10-13-25)24(2)3)18(26)14-5-7-16(8-6-14)27-20(21)22/h4-10,12-13,17,20H,1,11H2,2-3H3/t17-/m1/s1
InChIKeyDNGCSCMQGVZSKA-QGZVFWFLSA-N
XLogP3.20
TPSA45.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate
CID 7481378
3-[4-(difluoromethoxy)phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 7777491
(2R)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-oxo-N-prop-2-enylpropanimidothioate
CID 7912722
(2S)-3-(4-nitrophenyl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate
CID 8714734
(2S)-3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 135753818
(2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate
CID 8653890
(2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide
CID 8714729
(2S)-3-(3-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanethioamide
CID 135761237
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylprop-2-enamide
CID 43616660
N'-[4-(difluoromethoxy)benzoyl]-3-(dimethylamino)benzohydrazide
CID 27605742
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 8902541
4-(difluoromethoxy)-N-(3-hydroxybutyl)-N-methylbenzamide
CID 115673441

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-(difluoromethoxy)phenyl]-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanimidothioate?
The IUPAC name of (2R)-3-[4-(difluoromethoxy)phenyl]-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanimidothioate (CID 8653866) is (2R)-3-[4-(difluoromethoxy)phenyl]-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanimidothioate.
What is the SMILES notation for (2R)-3-[4-(difluoromethoxy)phenyl]-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanimidothioate?
The canonical SMILES for (2R)-3-[4-(difluoromethoxy)phenyl]-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanimidothioate is C=CC/N=C(\[S-])[C@@H](C(=O)c1ccc(OC(F)F)cc1)[n+]1ccc(N(C)C)cc1.
What is the InChIKey of (2R)-3-[4-(difluoromethoxy)phenyl]-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanimidothioate?
The InChIKey is DNGCSCMQGVZSKA-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21F2N3O2S/c1-4-11-23-19(28)17(25-12-9-15(10-13-25)24(2)3)18(26)14-5-7-16(8-6-14)27-20(21)22/h4-10,12-13,17,20H,1,11H2,2-3H3/t17-/m1/s1.
What are the key properties of (2R)-3-[4-(difluoromethoxy)phenyl]-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanimidothioate?
(2R)-3-[4-(difluoromethoxy)phenyl]-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanimidothioate has a molecular weight of 405.47 g/mol, XLogP of 3.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-(difluoromethoxy)phenyl]-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanimidothioate is sourced from PubChem (CID 8653866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).