1-(1-benzofuran-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanamine

C13H12N2OS2 — CID 64626110

IUPAC1-(1-benzofuran-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanamine
SMILESNC(CSc1nccs1)c1cc2ccccc2o1
InChIInChI=1S/C13H12N2OS2/c14-10(8-18-13-15-5-6-17-13)12-7-9-3-1-2-4-11(9)16-12/h1-7,10H,8,14H2
InChIKeyAAURAGJVJOHEKX-UHFFFAOYSA-N
MW276.39 g/mol
LogP3.68
Rot. Bonds4

About 1-(1-benzofuran-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanamine

1-(1-benzofuran-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanamine (PubChem CID 64626110) has the molecular formula C13H12N2OS2 and a molecular weight of 276.39 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanamine.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanamine
PubChem CID64626110
Molecular FormulaC13H12N2OS2
Molecular Weight276.39 g/mol
Exact Mass276.04
IUPAC Name1-(1-benzofuran-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanamine
SMILESNC(CSc1nccs1)c1cc2ccccc2o1
InChIInChI=1S/C13H12N2OS2/c14-10(8-18-13-15-5-6-17-13)12-7-9-3-1-2-4-11(9)16-12/h1-7,10H,8,14H2
InChIKeyAAURAGJVJOHEKX-UHFFFAOYSA-N
XLogP3.68
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.39
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanamine?
The IUPAC name of 1-(1-benzofuran-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanamine (CID 64626110) is 1-(1-benzofuran-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanamine.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanamine?
The canonical SMILES for 1-(1-benzofuran-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanamine is NC(CSc1nccs1)c1cc2ccccc2o1.
What is the InChIKey of 1-(1-benzofuran-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanamine?
The InChIKey is AAURAGJVJOHEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS2/c14-10(8-18-13-15-5-6-17-13)12-7-9-3-1-2-4-11(9)16-12/h1-7,10H,8,14H2.
What are the key properties of 1-(1-benzofuran-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanamine?
1-(1-benzofuran-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanamine has a molecular weight of 276.39 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanamine is sourced from PubChem (CID 64626110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).