2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline

C13H11N3OS2 — CID 2741871

IUPAC2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
SMILESNc1ccccc1SCc1noc(-c2cccs2)n1
InChIInChI=1S/C13H11N3OS2/c14-9-4-1-2-5-10(9)19-8-12-15-13(17-16-12)11-6-3-7-18-11/h1-7H,8,14H2
InChIKeyXBUDTXXFZWBZMI-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.67
Rot. Bonds4

About 2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline

2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline (PubChem CID 2741871) has the molecular formula C13H11N3OS2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
PubChem CID2741871
Molecular FormulaC13H11N3OS2
Molecular Weight289.38 g/mol
Exact Mass289.03
IUPAC Name2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
SMILESNc1ccccc1SCc1noc(-c2cccs2)n1
InChIInChI=1S/C13H11N3OS2/c14-9-4-1-2-5-10(9)19-8-12-15-13(17-16-12)11-6-3-7-18-11/h1-7H,8,14H2
InChIKeyXBUDTXXFZWBZMI-UHFFFAOYSA-N
XLogP3.67
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline?
The IUPAC name of 2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline (CID 2741871) is 2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline.
What is the SMILES notation for 2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline?
The canonical SMILES for 2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline is Nc1ccccc1SCc1noc(-c2cccs2)n1.
What is the InChIKey of 2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline?
The InChIKey is XBUDTXXFZWBZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS2/c14-9-4-1-2-5-10(9)19-8-12-15-13(17-16-12)11-6-3-7-18-11/h1-7H,8,14H2.
What are the key properties of 2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline?
2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline has a molecular weight of 289.38 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline is sourced from PubChem (CID 2741871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).