2-(1-benzothiophen-3-ylmethylideneamino)ethanethial

C11H9NS2 — CID 91504286

IUPAC2-(1-benzothiophen-3-ylmethylideneamino)ethanethial
SMILESS=CC/N=C/c1csc2ccccc12
InChIInChI=1S/C11H9NS2/c13-6-5-12-7-9-8-14-11-4-2-1-3-10(9)11/h1-4,6-8H,5H2/b12-7+
InChIKeyOATNBHGBVHQINO-KPKJPENVSA-N
MW219.33 g/mol
LogP3.32
Rot. Bonds3

About 2-(1-benzothiophen-3-ylmethylideneamino)ethanethial

2-(1-benzothiophen-3-ylmethylideneamino)ethanethial (PubChem CID 91504286) has the molecular formula C11H9NS2 and a molecular weight of 219.33 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-ylmethylideneamino)ethanethial.

Molecular Properties

Compound Name2-(1-benzothiophen-3-ylmethylideneamino)ethanethial
PubChem CID91504286
Molecular FormulaC11H9NS2
Molecular Weight219.33 g/mol
Exact Mass219.02
IUPAC Name2-(1-benzothiophen-3-ylmethylideneamino)ethanethial
SMILESS=CC/N=C/c1csc2ccccc12
InChIInChI=1S/C11H9NS2/c13-6-5-12-7-9-8-14-11-4-2-1-3-10(9)11/h1-4,6-8H,5H2/b12-7+
InChIKeyOATNBHGBVHQINO-KPKJPENVSA-N
XLogP3.32
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-ylmethylideneamino)ethanethial?
The IUPAC name of 2-(1-benzothiophen-3-ylmethylideneamino)ethanethial (CID 91504286) is 2-(1-benzothiophen-3-ylmethylideneamino)ethanethial.
What is the SMILES notation for 2-(1-benzothiophen-3-ylmethylideneamino)ethanethial?
The canonical SMILES for 2-(1-benzothiophen-3-ylmethylideneamino)ethanethial is S=CC/N=C/c1csc2ccccc12.
What is the InChIKey of 2-(1-benzothiophen-3-ylmethylideneamino)ethanethial?
The InChIKey is OATNBHGBVHQINO-KPKJPENVSA-N. The full InChI is InChI=1S/C11H9NS2/c13-6-5-12-7-9-8-14-11-4-2-1-3-10(9)11/h1-4,6-8H,5H2/b12-7+.
What are the key properties of 2-(1-benzothiophen-3-ylmethylideneamino)ethanethial?
2-(1-benzothiophen-3-ylmethylideneamino)ethanethial has a molecular weight of 219.33 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-ylmethylideneamino)ethanethial is sourced from PubChem (CID 91504286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).