3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate

C18H16F2N2O2S — CID 7481378

IUPAC3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate
SMILESC=CC/N=C(\[S-])C(C(=O)c1ccc(OC(F)F)cc1)[n+]1ccccc1
InChIInChI=1S/C18H16F2N2O2S/c1-2-10-21-17(25)15(22-11-4-3-5-12-22)16(23)13-6-8-14(9-7-13)24-18(19)20/h2-9,11-12,15,18H,1,10H2
InChIKeyVHYKGYZFVVRKAE-UHFFFAOYSA-N
MW362.40 g/mol
LogP3.13
Rot. Bonds8

About 3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate

3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate (PubChem CID 7481378) has the molecular formula C18H16F2N2O2S and a molecular weight of 362.40 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate
PubChem CID7481378
Molecular FormulaC18H16F2N2O2S
Molecular Weight362.40 g/mol
Exact Mass362.09
IUPAC Name3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate
SMILESC=CC/N=C(\[S-])C(C(=O)c1ccc(OC(F)F)cc1)[n+]1ccccc1
InChIInChI=1S/C18H16F2N2O2S/c1-2-10-21-17(25)15(22-11-4-3-5-12-22)16(23)13-6-8-14(9-7-13)24-18(19)20/h2-9,11-12,15,18H,1,10H2
InChIKeyVHYKGYZFVVRKAE-UHFFFAOYSA-N
XLogP3.13
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(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]-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
(2R)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate
CID 8714688
(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]-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
CID 135714660
(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
N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
CID 7777502
2-[4-(difluoromethoxy)phenyl]-1-phenylethanone
CID 86101125
(2R)-N-benzyl-3-(4-ethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate
CID 8715324
2-[4-(difluoromethoxy)phenyl]acetic acid
CID 2774127

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate (CID 7481378) is 3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate is C=CC/N=C(\[S-])C(C(=O)c1ccc(OC(F)F)cc1)[n+]1ccccc1.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate?
The InChIKey is VHYKGYZFVVRKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O2S/c1-2-10-21-17(25)15(22-11-4-3-5-12-22)16(23)13-6-8-14(9-7-13)24-18(19)20/h2-9,11-12,15,18H,1,10H2.
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate?
3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate has a molecular weight of 362.40 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate is sourced from PubChem (CID 7481378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).