5-(1-benzothiophen-3-yl)-1-ethyl-4-iminoimidazolidin-2-one

C13H13N3OS — CID 138390230

IUPAC5-(1-benzothiophen-3-yl)-1-ethyl-4-iminoimidazolidin-2-one
SMILES[H]/N=C1\NC(=O)N(CC)C1c1csc2ccccc12
InChIInChI=1S/C13H13N3OS/c1-2-16-11(12(14)15-13(16)17)9-7-18-10-6-4-3-5-8(9)10/h3-7,11H,2H2,1H3,(H2,14,15,17)
InChIKeyAMBCPCFXVNYDMI-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.96
Rot. Bonds2

About 5-(1-benzothiophen-3-yl)-1-ethyl-4-iminoimidazolidin-2-one

5-(1-benzothiophen-3-yl)-1-ethyl-4-iminoimidazolidin-2-one (PubChem CID 138390230) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 5-(1-benzothiophen-3-yl)-1-ethyl-4-iminoimidazolidin-2-one.

Molecular Properties

Compound Name5-(1-benzothiophen-3-yl)-1-ethyl-4-iminoimidazolidin-2-one
PubChem CID138390230
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name5-(1-benzothiophen-3-yl)-1-ethyl-4-iminoimidazolidin-2-one
SMILES[H]/N=C1\NC(=O)N(CC)C1c1csc2ccccc12
InChIInChI=1S/C13H13N3OS/c1-2-16-11(12(14)15-13(16)17)9-7-18-10-6-4-3-5-8(9)10/h3-7,11H,2H2,1H3,(H2,14,15,17)
InChIKeyAMBCPCFXVNYDMI-UHFFFAOYSA-N
XLogP2.96
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.96
H-Bond Donors ≤ 52
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 5-(1-benzothiophen-3-yl)-1-ethyl-4-iminoimidazolidin-2-one?
The IUPAC name of 5-(1-benzothiophen-3-yl)-1-ethyl-4-iminoimidazolidin-2-one (CID 138390230) is 5-(1-benzothiophen-3-yl)-1-ethyl-4-iminoimidazolidin-2-one.
What is the SMILES notation for 5-(1-benzothiophen-3-yl)-1-ethyl-4-iminoimidazolidin-2-one?
The canonical SMILES for 5-(1-benzothiophen-3-yl)-1-ethyl-4-iminoimidazolidin-2-one is [H]/N=C1\NC(=O)N(CC)C1c1csc2ccccc12.
What is the InChIKey of 5-(1-benzothiophen-3-yl)-1-ethyl-4-iminoimidazolidin-2-one?
The InChIKey is AMBCPCFXVNYDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-2-16-11(12(14)15-13(16)17)9-7-18-10-6-4-3-5-8(9)10/h3-7,11H,2H2,1H3,(H2,14,15,17).
What are the key properties of 5-(1-benzothiophen-3-yl)-1-ethyl-4-iminoimidazolidin-2-one?
5-(1-benzothiophen-3-yl)-1-ethyl-4-iminoimidazolidin-2-one has a molecular weight of 259.33 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophen-3-yl)-1-ethyl-4-iminoimidazolidin-2-one is sourced from PubChem (CID 138390230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).