3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-methylaniline

C14H13N3O2S — CID 79140871

IUPAC3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-methylaniline
SMILESCc1ccc(N)cc1SCc1nnc(-c2ccco2)o1
InChIInChI=1S/C14H13N3O2S/c1-9-4-5-10(15)7-12(9)20-8-13-16-17-14(19-13)11-3-2-6-18-11/h2-7H,8,15H2,1H3
InChIKeyWSHGWTTUSHELPB-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.51
Rot. Bonds4

About 3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-methylaniline

3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-methylaniline (PubChem CID 79140871) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-methylaniline.

Molecular Properties

Compound Name3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-methylaniline
PubChem CID79140871
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-methylaniline
SMILESCc1ccc(N)cc1SCc1nnc(-c2ccco2)o1
InChIInChI=1S/C14H13N3O2S/c1-9-4-5-10(15)7-12(9)20-8-13-16-17-14(19-13)11-3-2-6-18-11/h2-7H,8,15H2,1H3
InChIKeyWSHGWTTUSHELPB-UHFFFAOYSA-N
XLogP3.51
TPSA78.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.51
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 3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-methylaniline?
The IUPAC name of 3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-methylaniline (CID 79140871) is 3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-methylaniline.
What is the SMILES notation for 3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-methylaniline?
The canonical SMILES for 3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-methylaniline is Cc1ccc(N)cc1SCc1nnc(-c2ccco2)o1.
What is the InChIKey of 3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-methylaniline?
The InChIKey is WSHGWTTUSHELPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-9-4-5-10(15)7-12(9)20-8-13-16-17-14(19-13)11-3-2-6-18-11/h2-7H,8,15H2,1H3.
What are the key properties of 3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-methylaniline?
3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-methylaniline has a molecular weight of 287.34 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-methylaniline is sourced from PubChem (CID 79140871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).