N-benzyl-3-(5-chlorothiophen-2-yl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate

C19H15ClN2OS2 — CID 7938559

IUPACN-benzyl-3-(5-chlorothiophen-2-yl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
SMILESO=C(c1ccc(Cl)s1)C(/C([S-])=N/Cc1ccccc1)[n+]1ccccc1
InChIInChI=1S/C19H15ClN2OS2/c20-16-10-9-15(25-16)18(23)17(22-11-5-2-6-12-22)19(24)21-13-14-7-3-1-4-8-14/h1-12,17H,13H2
InChIKeyPBAKRLYKVVLATR-UHFFFAOYSA-N
MW386.93 g/mol
LogP4.26
Rot. Bonds6

About N-benzyl-3-(5-chlorothiophen-2-yl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate

N-benzyl-3-(5-chlorothiophen-2-yl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate (PubChem CID 7938559) has the molecular formula C19H15ClN2OS2 and a molecular weight of 386.93 g/mol. Its IUPAC name is N-benzyl-3-(5-chlorothiophen-2-yl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate.

Molecular Properties

Compound NameN-benzyl-3-(5-chlorothiophen-2-yl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
PubChem CID7938559
Molecular FormulaC19H15ClN2OS2
Molecular Weight386.93 g/mol
Exact Mass386.03
IUPAC NameN-benzyl-3-(5-chlorothiophen-2-yl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
SMILESO=C(c1ccc(Cl)s1)C(/C([S-])=N/Cc1ccccc1)[n+]1ccccc1
InChIInChI=1S/C19H15ClN2OS2/c20-16-10-9-15(25-16)18(23)17(22-11-5-2-6-12-22)19(24)21-13-14-7-3-1-4-8-14/h1-12,17H,13H2
InChIKeyPBAKRLYKVVLATR-UHFFFAOYSA-N
XLogP4.26
TPSA33.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.93
LogP ≤ 54.26
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(5-chlorothiophen-2-yl)-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 135761587
(2R)-N-benzyl-3-(4-ethylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 135761536
(2R)-3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 8861243
(2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate
CID 8653890
3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate
CID 8653606
(2R)-N-benzyl-3-(4-ethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate
CID 8715324
(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(5-chlorothiophen-2-yl)-N-cyclopropyl-3-oxopropanimidothioate
CID 135560657
3-(5-chlorothiophen-2-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide
CID 8653597
(2R)-3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 122407082
2-amino-3-(5-chlorothiophen-2-yl)-3-oxopropanoic acid
CID 116920482
(2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate
CID 23375508
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 N-benzyl-3-(5-chlorothiophen-2-yl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate?
The IUPAC name of N-benzyl-3-(5-chlorothiophen-2-yl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate (CID 7938559) is N-benzyl-3-(5-chlorothiophen-2-yl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate.
What is the SMILES notation for N-benzyl-3-(5-chlorothiophen-2-yl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate?
The canonical SMILES for N-benzyl-3-(5-chlorothiophen-2-yl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate is O=C(c1ccc(Cl)s1)C(/C([S-])=N/Cc1ccccc1)[n+]1ccccc1.
What is the InChIKey of N-benzyl-3-(5-chlorothiophen-2-yl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate?
The InChIKey is PBAKRLYKVVLATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2OS2/c20-16-10-9-15(25-16)18(23)17(22-11-5-2-6-12-22)19(24)21-13-14-7-3-1-4-8-14/h1-12,17H,13H2.
What are the key properties of N-benzyl-3-(5-chlorothiophen-2-yl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate?
N-benzyl-3-(5-chlorothiophen-2-yl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate has a molecular weight of 386.93 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(5-chlorothiophen-2-yl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate is sourced from PubChem (CID 7938559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).