methyl N-[5-(3-fluoro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanimidothioate

C12H12FN3O2S — CID 167629361

IUPACmethyl N-[5-(3-fluoro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanimidothioate
SMILESCOc1ccc(-c2nnc(N=C(C)SC)o2)cc1F
InChIInChI=1S/C12H12FN3O2S/c1-7(19-3)14-12-16-15-11(18-12)8-4-5-10(17-2)9(13)6-8/h4-6H,1-3H3
InChIKeyNOJSIBNGXDLGNK-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.30
Rot. Bonds3

About methyl N-[5-(3-fluoro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanimidothioate

methyl N-[5-(3-fluoro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanimidothioate (PubChem CID 167629361) has the molecular formula C12H12FN3O2S and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl N-[5-(3-fluoro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanimidothioate.

Molecular Properties

Compound Namemethyl N-[5-(3-fluoro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanimidothioate
PubChem CID167629361
Molecular FormulaC12H12FN3O2S
Molecular Weight281.31 g/mol
Exact Mass281.06
IUPAC Namemethyl N-[5-(3-fluoro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanimidothioate
SMILESCOc1ccc(-c2nnc(N=C(C)SC)o2)cc1F
InChIInChI=1S/C12H12FN3O2S/c1-7(19-3)14-12-16-15-11(18-12)8-4-5-10(17-2)9(13)6-8/h4-6H,1-3H3
InChIKeyNOJSIBNGXDLGNK-UHFFFAOYSA-N
XLogP3.30
TPSA60.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[5-(3-fluoro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanimidothioate?
The IUPAC name of methyl N-[5-(3-fluoro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanimidothioate (CID 167629361) is methyl N-[5-(3-fluoro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanimidothioate.
What is the SMILES notation for methyl N-[5-(3-fluoro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanimidothioate?
The canonical SMILES for methyl N-[5-(3-fluoro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanimidothioate is COc1ccc(-c2nnc(N=C(C)SC)o2)cc1F.
What is the InChIKey of methyl N-[5-(3-fluoro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanimidothioate?
The InChIKey is NOJSIBNGXDLGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2S/c1-7(19-3)14-12-16-15-11(18-12)8-4-5-10(17-2)9(13)6-8/h4-6H,1-3H3.
What are the key properties of methyl N-[5-(3-fluoro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanimidothioate?
methyl N-[5-(3-fluoro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanimidothioate has a molecular weight of 281.31 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-(3-fluoro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanimidothioate is sourced from PubChem (CID 167629361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).