3,5-bis(3-iodophenyl)-1,2,4-thiadiazole

C14H8I2N2S — CID 57400626

IUPAC3,5-bis(3-iodophenyl)-1,2,4-thiadiazole
SMILESIc1cccc(-c2nsc(-c3cccc(I)c3)n2)c1
InChIInChI=1S/C14H8I2N2S/c15-11-5-1-3-9(7-11)13-17-14(19-18-13)10-4-2-6-12(16)8-10/h1-8H
InChIKeyXHKIHAMHAVLSMW-UHFFFAOYSA-N
MW490.11 g/mol
LogP5.08
Rot. Bonds2

About 3,5-bis(3-iodophenyl)-1,2,4-thiadiazole

3,5-bis(3-iodophenyl)-1,2,4-thiadiazole (PubChem CID 57400626) has the molecular formula C14H8I2N2S and a molecular weight of 490.11 g/mol. Its IUPAC name is 3,5-bis(3-iodophenyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3,5-bis(3-iodophenyl)-1,2,4-thiadiazole
PubChem CID57400626
Molecular FormulaC14H8I2N2S
Molecular Weight490.11 g/mol
Exact Mass489.85
IUPAC Name3,5-bis(3-iodophenyl)-1,2,4-thiadiazole
SMILESIc1cccc(-c2nsc(-c3cccc(I)c3)n2)c1
InChIInChI=1S/C14H8I2N2S/c15-11-5-1-3-9(7-11)13-17-14(19-18-13)10-4-2-6-12(16)8-10/h1-8H
InChIKeyXHKIHAMHAVLSMW-UHFFFAOYSA-N
XLogP5.08
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.11
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3-iodophenyl)-1,2,4-thiadiazole?
The IUPAC name of 3,5-bis(3-iodophenyl)-1,2,4-thiadiazole (CID 57400626) is 3,5-bis(3-iodophenyl)-1,2,4-thiadiazole.
What is the SMILES notation for 3,5-bis(3-iodophenyl)-1,2,4-thiadiazole?
The canonical SMILES for 3,5-bis(3-iodophenyl)-1,2,4-thiadiazole is Ic1cccc(-c2nsc(-c3cccc(I)c3)n2)c1.
What is the InChIKey of 3,5-bis(3-iodophenyl)-1,2,4-thiadiazole?
The InChIKey is XHKIHAMHAVLSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8I2N2S/c15-11-5-1-3-9(7-11)13-17-14(19-18-13)10-4-2-6-12(16)8-10/h1-8H.
What are the key properties of 3,5-bis(3-iodophenyl)-1,2,4-thiadiazole?
3,5-bis(3-iodophenyl)-1,2,4-thiadiazole has a molecular weight of 490.11 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(3-iodophenyl)-1,2,4-thiadiazole is sourced from PubChem (CID 57400626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).