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

C15H9F3IN3OS — CID 18614497

IUPAC5-[3,4,5-trifluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1cc(I)ccc1Nc1c(-c2n[nH]c(=S)o2)cc(F)c(F)c1F
InChIInChI=1S/C15H9F3IN3OS/c1-6-4-7(19)2-3-10(6)20-13-8(14-21-22-15(24)23-14)5-9(16)11(17)12(13)18/h2-5,20H,1H3,(H,22,24)
InChIKeyJFWLPLIRIUYILG-UHFFFAOYSA-N
MW463.22 g/mol
LogP5.47
Rot. Bonds3

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

5-[3,4,5-trifluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 18614497) has the molecular formula C15H9F3IN3OS and a molecular weight of 463.22 g/mol. Its IUPAC name is 5-[3,4,5-trifluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[3,4,5-trifluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID18614497
Molecular FormulaC15H9F3IN3OS
Molecular Weight463.22 g/mol
Exact Mass462.95
IUPAC Name5-[3,4,5-trifluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1cc(I)ccc1Nc1c(-c2n[nH]c(=S)o2)cc(F)c(F)c1F
InChIInChI=1S/C15H9F3IN3OS/c1-6-4-7(19)2-3-10(6)20-13-8(14-21-22-15(24)23-14)5-9(16)11(17)12(13)18/h2-5,20H,1H3,(H,22,24)
InChIKeyJFWLPLIRIUYILG-UHFFFAOYSA-N
XLogP5.47
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.22
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[3,4,5-trifluoro-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-[3,4,5-trifluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[3,4,5-trifluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione (CID 18614497) is 5-[3,4,5-trifluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[3,4,5-trifluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[3,4,5-trifluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione is Cc1cc(I)ccc1Nc1c(-c2n[nH]c(=S)o2)cc(F)c(F)c1F.
What is the InChIKey of 5-[3,4,5-trifluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is JFWLPLIRIUYILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3IN3OS/c1-6-4-7(19)2-3-10(6)20-13-8(14-21-22-15(24)23-14)5-9(16)11(17)12(13)18/h2-5,20H,1H3,(H,22,24).
What are the key properties of 5-[3,4,5-trifluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione?
5-[3,4,5-trifluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 463.22 g/mol, XLogP of 5.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,4,5-trifluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 18614497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).