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

C15H10F3IN4S — CID 18614678

IUPAC5-[3,4,5-trifluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc(I)ccc1Nc1c(-c2nnc(N)s2)cc(F)c(F)c1F
InChIInChI=1S/C15H10F3IN4S/c1-6-4-7(19)2-3-10(6)21-13-8(14-22-23-15(20)24-14)5-9(16)11(17)12(13)18/h2-5,21H,1H3,(H2,20,23)
InChIKeyVUEDPIOQVJPKKV-UHFFFAOYSA-N
MW462.24 g/mol
LogP4.86
Rot. Bonds3

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

5-[3,4,5-trifluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine (PubChem CID 18614678) has the molecular formula C15H10F3IN4S and a molecular weight of 462.24 g/mol. Its IUPAC name is 5-[3,4,5-trifluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[3,4,5-trifluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine
PubChem CID18614678
Molecular FormulaC15H10F3IN4S
Molecular Weight462.24 g/mol
Exact Mass461.96
IUPAC Name5-[3,4,5-trifluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc(I)ccc1Nc1c(-c2nnc(N)s2)cc(F)c(F)c1F
InChIInChI=1S/C15H10F3IN4S/c1-6-4-7(19)2-3-10(6)21-13-8(14-22-23-15(20)24-14)5-9(16)11(17)12(13)18/h2-5,21H,1H3,(H2,20,23)
InChIKeyVUEDPIOQVJPKKV-UHFFFAOYSA-N
XLogP4.86
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.24
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3,4,5-trifluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[3,4,5-trifluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine (CID 18614678) is 5-[3,4,5-trifluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[3,4,5-trifluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[3,4,5-trifluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine is Cc1cc(I)ccc1Nc1c(-c2nnc(N)s2)cc(F)c(F)c1F.
What is the InChIKey of 5-[3,4,5-trifluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is VUEDPIOQVJPKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3IN4S/c1-6-4-7(19)2-3-10(6)21-13-8(14-22-23-15(20)24-14)5-9(16)11(17)12(13)18/h2-5,21H,1H3,(H2,20,23).
What are the key properties of 5-[3,4,5-trifluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine?
5-[3,4,5-trifluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 462.24 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,4,5-trifluoro-2-(4-iodo-2-methylanilino)phenyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 18614678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).