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

C12H12ClN3OS — CID 15703181

IUPAC2-pyridin-1-ium-1-yl-N-[(E)-thiophen-2-ylmethylideneamino]acetamide chloride
SMILESO=C(C[n+]1ccccc1)N/N=C/c1cccs1.[Cl-]
InChIInChI=1S/C12H11N3OS.ClH/c16-12(10-15-6-2-1-3-7-15)14-13-9-11-5-4-8-17-11;/h1-9H,10H2;1H/b13-9+;
InChIKeyNDSBIOCQGZEMNO-KJEVSKRMSA-N
MW281.77 g/mol
LogP-1.81
Rot. Bonds4

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

2-pyridin-1-ium-1-yl-N-[(E)-thiophen-2-ylmethylideneamino]acetamide chloride (PubChem CID 15703181) has the molecular formula C12H12ClN3OS and a molecular weight of 281.77 g/mol. Its IUPAC name is 2-pyridin-1-ium-1-yl-N-[(E)-thiophen-2-ylmethylideneamino]acetamide chloride.

Molecular Properties

Compound Name2-pyridin-1-ium-1-yl-N-[(E)-thiophen-2-ylmethylideneamino]acetamide chloride
PubChem CID15703181
Molecular FormulaC12H12ClN3OS
Molecular Weight281.77 g/mol
Exact Mass281.04
IUPAC Name2-pyridin-1-ium-1-yl-N-[(E)-thiophen-2-ylmethylideneamino]acetamide chloride
SMILESO=C(C[n+]1ccccc1)N/N=C/c1cccs1.[Cl-]
InChIInChI=1S/C12H11N3OS.ClH/c16-12(10-15-6-2-1-3-7-15)14-13-9-11-5-4-8-17-11;/h1-9H,10H2;1H/b13-9+;
InChIKeyNDSBIOCQGZEMNO-KJEVSKRMSA-N
XLogP-1.81
TPSA45.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.77
LogP ≤ 5-1.81
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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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-1-ium-1-yl-N-[(E)-thiophen-2-ylmethylideneamino]acetamide chloride?
The IUPAC name of 2-pyridin-1-ium-1-yl-N-[(E)-thiophen-2-ylmethylideneamino]acetamide chloride (CID 15703181) is 2-pyridin-1-ium-1-yl-N-[(E)-thiophen-2-ylmethylideneamino]acetamide chloride.
What is the SMILES notation for 2-pyridin-1-ium-1-yl-N-[(E)-thiophen-2-ylmethylideneamino]acetamide chloride?
The canonical SMILES for 2-pyridin-1-ium-1-yl-N-[(E)-thiophen-2-ylmethylideneamino]acetamide chloride is O=C(C[n+]1ccccc1)N/N=C/c1cccs1.[Cl-].
What is the InChIKey of 2-pyridin-1-ium-1-yl-N-[(E)-thiophen-2-ylmethylideneamino]acetamide chloride?
The InChIKey is NDSBIOCQGZEMNO-KJEVSKRMSA-N. The full InChI is InChI=1S/C12H11N3OS.ClH/c16-12(10-15-6-2-1-3-7-15)14-13-9-11-5-4-8-17-11;/h1-9H,10H2;1H/b13-9+;.
What are the key properties of 2-pyridin-1-ium-1-yl-N-[(E)-thiophen-2-ylmethylideneamino]acetamide chloride?
2-pyridin-1-ium-1-yl-N-[(E)-thiophen-2-ylmethylideneamino]acetamide chloride has a molecular weight of 281.77 g/mol, XLogP of -1.81, 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-2-ylmethylideneamino]acetamide chloride is sourced from PubChem (CID 15703181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).