2-pyridin-1-ium-1-yl-N-[(E)-thiophen-3-ylmethylideneamino]acetamide

C12H12N3OS+ — CID 15703176

IUPAC2-pyridin-1-ium-1-yl-N-[(E)-thiophen-3-ylmethylideneamino]acetamide
SMILESO=C(C[n+]1ccccc1)N/N=C/c1ccsc1
InChIInChI=1S/C12H11N3OS/c16-12(9-15-5-2-1-3-6-15)14-13-8-11-4-7-17-10-11/h1-8,10H,9H2/p+1/b13-8+
InChIKeyRGEZUGCFSFCJEJ-MDWZMJQESA-O
MW246.32 g/mol
LogP1.19
Rot. Bonds4

About 2-pyridin-1-ium-1-yl-N-[(E)-thiophen-3-ylmethylideneamino]acetamide

2-pyridin-1-ium-1-yl-N-[(E)-thiophen-3-ylmethylideneamino]acetamide (PubChem CID 15703176) has the molecular formula C12H12N3OS+ and a molecular weight of 246.32 g/mol. Its IUPAC name is 2-pyridin-1-ium-1-yl-N-[(E)-thiophen-3-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-pyridin-1-ium-1-yl-N-[(E)-thiophen-3-ylmethylideneamino]acetamide
PubChem CID15703176
Molecular FormulaC12H12N3OS+
Molecular Weight246.32 g/mol
Exact Mass246.07
IUPAC Name2-pyridin-1-ium-1-yl-N-[(E)-thiophen-3-ylmethylideneamino]acetamide
SMILESO=C(C[n+]1ccccc1)N/N=C/c1ccsc1
InChIInChI=1S/C12H11N3OS/c16-12(9-15-5-2-1-3-6-15)14-13-8-11-4-7-17-10-11/h1-8,10H,9H2/p+1/b13-8+
InChIKeyRGEZUGCFSFCJEJ-MDWZMJQESA-O
XLogP1.19
TPSA45.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.32
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-pyridin-1-ium-1-yl-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide
CID 6132610
N-[(Z)-(4-fluorophenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride
CID 132933007
N-[(4-tert-butylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 2321367
N-[(3-fluorophenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 4506404
N-(thiophen-3-ylmethylideneamino)decanamide
CID 4640197
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 136886967
N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride
CID 146022648
2-(3-fluorophenoxy)-N-[(Z)-thiophen-3-ylmethylideneamino]acetamide
CID 9241892
2-(2-oxo-1-pyridinyl)-N-[(Z)-thiophen-3-ylmethylideneamino]acetamide
CID 8883298
N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 146021692
2-naphthalen-1-yloxy-N-(thiophen-3-ylmethylideneamino)acetamide
CID 957194
N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-2-pyridin-1-ium-1-ylacetamide
CID 6862524

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-1-ium-1-yl-N-[(E)-thiophen-3-ylmethylideneamino]acetamide?
The IUPAC name of 2-pyridin-1-ium-1-yl-N-[(E)-thiophen-3-ylmethylideneamino]acetamide (CID 15703176) is 2-pyridin-1-ium-1-yl-N-[(E)-thiophen-3-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-pyridin-1-ium-1-yl-N-[(E)-thiophen-3-ylmethylideneamino]acetamide?
The canonical SMILES for 2-pyridin-1-ium-1-yl-N-[(E)-thiophen-3-ylmethylideneamino]acetamide is O=C(C[n+]1ccccc1)N/N=C/c1ccsc1.
What is the InChIKey of 2-pyridin-1-ium-1-yl-N-[(E)-thiophen-3-ylmethylideneamino]acetamide?
The InChIKey is RGEZUGCFSFCJEJ-MDWZMJQESA-O. The full InChI is InChI=1S/C12H11N3OS/c16-12(9-15-5-2-1-3-6-15)14-13-8-11-4-7-17-10-11/h1-8,10H,9H2/p+1/b13-8+.
What are the key properties of 2-pyridin-1-ium-1-yl-N-[(E)-thiophen-3-ylmethylideneamino]acetamide?
2-pyridin-1-ium-1-yl-N-[(E)-thiophen-3-ylmethylideneamino]acetamide has a molecular weight of 246.32 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-1-ium-1-yl-N-[(E)-thiophen-3-ylmethylideneamino]acetamide is sourced from PubChem (CID 15703176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).