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

C15H11F2IN4S — CID 18614677

IUPAC5-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc(I)ccc1Nc1c(-c2nnc(N)s2)ccc(F)c1F
InChIInChI=1S/C15H11F2IN4S/c1-7-6-8(18)2-5-11(7)20-13-9(3-4-10(16)12(13)17)14-21-22-15(19)23-14/h2-6,20H,1H3,(H2,19,22)
InChIKeyKPGXOIWUBAUIQJ-UHFFFAOYSA-N
MW444.25 g/mol
LogP4.72
Rot. Bonds3

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

5-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine (PubChem CID 18614677) has the molecular formula C15H11F2IN4S and a molecular weight of 444.25 g/mol. Its IUPAC name is 5-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine
PubChem CID18614677
Molecular FormulaC15H11F2IN4S
Molecular Weight444.25 g/mol
Exact Mass443.97
IUPAC Name5-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc(I)ccc1Nc1c(-c2nnc(N)s2)ccc(F)c1F
InChIInChI=1S/C15H11F2IN4S/c1-7-6-8(18)2-5-11(7)20-13-9(3-4-10(16)12(13)17)14-21-22-15(19)23-14/h2-6,20H,1H3,(H2,19,22)
InChIKeyKPGXOIWUBAUIQJ-UHFFFAOYSA-N
XLogP4.72
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.25
LogP ≤ 54.72
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-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine (CID 18614677) is 5-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine is Cc1cc(I)ccc1Nc1c(-c2nnc(N)s2)ccc(F)c1F.
What is the InChIKey of 5-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is KPGXOIWUBAUIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2IN4S/c1-7-6-8(18)2-5-11(7)20-13-9(3-4-10(16)12(13)17)14-21-22-15(19)23-14/h2-6,20H,1H3,(H2,19,22).
What are the key properties of 5-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine?
5-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 444.25 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 18614677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).