5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine

C15H12FIN4S — CID 18614503

IUPAC5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc(I)ccc1Nc1cc(F)ccc1-c1nnc(N)s1
InChIInChI=1S/C15H12FIN4S/c1-8-6-10(17)3-5-12(8)19-13-7-9(16)2-4-11(13)14-20-21-15(18)22-14/h2-7,19H,1H3,(H2,18,21)
InChIKeyTZQHVGWTHYZJOI-UHFFFAOYSA-N
MW426.26 g/mol
LogP4.58
Rot. Bonds3

About 5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine

5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine (PubChem CID 18614503) has the molecular formula C15H12FIN4S and a molecular weight of 426.26 g/mol. Its IUPAC name is 5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine
PubChem CID18614503
Molecular FormulaC15H12FIN4S
Molecular Weight426.26 g/mol
Exact Mass425.98
IUPAC Name5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc(I)ccc1Nc1cc(F)ccc1-c1nnc(N)s1
InChIInChI=1S/C15H12FIN4S/c1-8-6-10(17)3-5-12(8)19-13-7-9(16)2-4-11(13)14-20-21-15(18)22-14/h2-7,19H,1H3,(H2,18,21)
InChIKeyTZQHVGWTHYZJOI-UHFFFAOYSA-N
XLogP4.58
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.26
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine (CID 18614503) is 5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine is Cc1cc(I)ccc1Nc1cc(F)ccc1-c1nnc(N)s1.
What is the InChIKey of 5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is TZQHVGWTHYZJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FIN4S/c1-8-6-10(17)3-5-12(8)19-13-7-9(16)2-4-11(13)14-20-21-15(18)22-14/h2-7,19H,1H3,(H2,18,21).
What are the key properties of 5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine?
5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 426.26 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 18614503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).