1-(5-prop-2-enimidoylthiophen-2-yl)ethanone

C9H9NOS — CID 143286724

IUPAC1-(5-prop-2-enimidoylthiophen-2-yl)ethanone
SMILES[H]/N=C(\C=C)c1ccc(C(C)=O)s1
InChIInChI=1S/C9H9NOS/c1-3-7(10)9-5-4-8(12-9)6(2)11/h3-5,10H,1H2,2H3/b10-7+
InChIKeyXHOGSSUJMTYMNL-JXMROGBWSA-N
MW179.24 g/mol
LogP2.50
Rot. Bonds3

About 1-(5-prop-2-enimidoylthiophen-2-yl)ethanone

1-(5-prop-2-enimidoylthiophen-2-yl)ethanone (PubChem CID 143286724) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 1-(5-prop-2-enimidoylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(5-prop-2-enimidoylthiophen-2-yl)ethanone
PubChem CID143286724
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name1-(5-prop-2-enimidoylthiophen-2-yl)ethanone
SMILES[H]/N=C(\C=C)c1ccc(C(C)=O)s1
InChIInChI=1S/C9H9NOS/c1-3-7(10)9-5-4-8(12-9)6(2)11/h3-5,10H,1H2,2H3/b10-7+
InChIKeyXHOGSSUJMTYMNL-JXMROGBWSA-N
XLogP2.50
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-prop-2-enimidoylthiophen-2-yl)ethanone?
The IUPAC name of 1-(5-prop-2-enimidoylthiophen-2-yl)ethanone (CID 143286724) is 1-(5-prop-2-enimidoylthiophen-2-yl)ethanone.
What is the SMILES notation for 1-(5-prop-2-enimidoylthiophen-2-yl)ethanone?
The canonical SMILES for 1-(5-prop-2-enimidoylthiophen-2-yl)ethanone is [H]/N=C(\C=C)c1ccc(C(C)=O)s1.
What is the InChIKey of 1-(5-prop-2-enimidoylthiophen-2-yl)ethanone?
The InChIKey is XHOGSSUJMTYMNL-JXMROGBWSA-N. The full InChI is InChI=1S/C9H9NOS/c1-3-7(10)9-5-4-8(12-9)6(2)11/h3-5,10H,1H2,2H3/b10-7+.
What are the key properties of 1-(5-prop-2-enimidoylthiophen-2-yl)ethanone?
1-(5-prop-2-enimidoylthiophen-2-yl)ethanone has a molecular weight of 179.24 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-prop-2-enimidoylthiophen-2-yl)ethanone is sourced from PubChem (CID 143286724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).