5-[(3-iodophenoxy)methyl]-1,3,4-thiadiazol-2-amine

C9H8IN3OS — CID 80608771

IUPAC5-[(3-iodophenoxy)methyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(COc2cccc(I)c2)s1
InChIInChI=1S/C9H8IN3OS/c10-6-2-1-3-7(4-6)14-5-8-12-13-9(11)15-8/h1-4H,5H2,(H2,11,13)
InChIKeyNSVBQXRHOBFGFF-UHFFFAOYSA-N
MW333.15 g/mol
LogP2.30
Rot. Bonds3

About 5-[(3-iodophenoxy)methyl]-1,3,4-thiadiazol-2-amine

5-[(3-iodophenoxy)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 80608771) has the molecular formula C9H8IN3OS and a molecular weight of 333.15 g/mol. Its IUPAC name is 5-[(3-iodophenoxy)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(3-iodophenoxy)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID80608771
Molecular FormulaC9H8IN3OS
Molecular Weight333.15 g/mol
Exact Mass332.94
IUPAC Name5-[(3-iodophenoxy)methyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(COc2cccc(I)c2)s1
InChIInChI=1S/C9H8IN3OS/c10-6-2-1-3-7(4-6)14-5-8-12-13-9(11)15-8/h1-4H,5H2,(H2,11,13)
InChIKeyNSVBQXRHOBFGFF-UHFFFAOYSA-N
XLogP2.30
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.15
LogP ≤ 52.30
H-Bond Donors ≤ 51
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-iodophenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(3-iodophenoxy)methyl]-1,3,4-thiadiazol-2-amine (CID 80608771) is 5-[(3-iodophenoxy)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(3-iodophenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(3-iodophenoxy)methyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(COc2cccc(I)c2)s1.
What is the InChIKey of 5-[(3-iodophenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is NSVBQXRHOBFGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8IN3OS/c10-6-2-1-3-7(4-6)14-5-8-12-13-9(11)15-8/h1-4H,5H2,(H2,11,13).
What are the key properties of 5-[(3-iodophenoxy)methyl]-1,3,4-thiadiazol-2-amine?
5-[(3-iodophenoxy)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 333.15 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-iodophenoxy)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80608771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).