5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione

C15H11FIN3OS — CID 18614634

IUPAC5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1cc(I)ccc1Nc1cc(F)ccc1-c1n[nH]c(=S)o1
InChIInChI=1S/C15H11FIN3OS/c1-8-6-10(17)3-5-12(8)18-13-7-9(16)2-4-11(13)14-19-20-15(22)21-14/h2-7,18H,1H3,(H,20,22)
InChIKeyGVKKGNFBGDOOCY-UHFFFAOYSA-N
MW427.24 g/mol
LogP5.19
Rot. Bonds3

About 5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione

5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 18614634) has the molecular formula C15H11FIN3OS and a molecular weight of 427.24 g/mol. Its IUPAC name is 5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID18614634
Molecular FormulaC15H11FIN3OS
Molecular Weight427.24 g/mol
Exact Mass426.97
IUPAC Name5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1cc(I)ccc1Nc1cc(F)ccc1-c1n[nH]c(=S)o1
InChIInChI=1S/C15H11FIN3OS/c1-8-6-10(17)3-5-12(8)18-13-7-9(16)2-4-11(13)14-19-20-15(22)21-14/h2-7,18H,1H3,(H,20,22)
InChIKeyGVKKGNFBGDOOCY-UHFFFAOYSA-N
XLogP5.19
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.24
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione (CID 18614634) is 5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione is Cc1cc(I)ccc1Nc1cc(F)ccc1-c1n[nH]c(=S)o1.
What is the InChIKey of 5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is GVKKGNFBGDOOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FIN3OS/c1-8-6-10(17)3-5-12(8)18-13-7-9(16)2-4-11(13)14-19-20-15(22)21-14/h2-7,18H,1H3,(H,20,22).
What are the key properties of 5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione?
5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 427.24 g/mol, XLogP of 5.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 18614634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).