3-[5-(2-bromo-5-iodophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine

C11H11BrIN3S — CID 114026677

IUPAC3-[5-(2-bromo-5-iodophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESNCCCc1nnc(-c2cc(I)ccc2Br)s1
InChIInChI=1S/C11H11BrIN3S/c12-9-4-3-7(13)6-8(9)11-16-15-10(17-11)2-1-5-14/h3-4,6H,1-2,5,14H2
InChIKeyZUESIYLKHPHFDM-UHFFFAOYSA-N
MW424.11 g/mol
LogP3.46
Rot. Bonds4

About 3-[5-(2-bromo-5-iodophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine

3-[5-(2-bromo-5-iodophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine (PubChem CID 114026677) has the molecular formula C11H11BrIN3S and a molecular weight of 424.11 g/mol. Its IUPAC name is 3-[5-(2-bromo-5-iodophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-(2-bromo-5-iodophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
PubChem CID114026677
Molecular FormulaC11H11BrIN3S
Molecular Weight424.11 g/mol
Exact Mass422.89
IUPAC Name3-[5-(2-bromo-5-iodophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESNCCCc1nnc(-c2cc(I)ccc2Br)s1
InChIInChI=1S/C11H11BrIN3S/c12-9-4-3-7(13)6-8(9)11-16-15-10(17-11)2-1-5-14/h3-4,6H,1-2,5,14H2
InChIKeyZUESIYLKHPHFDM-UHFFFAOYSA-N
XLogP3.46
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.11
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[5-(2-bromo-5-iodophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-(2,5-dibromothiophen-3-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 107966914
3-[5-(2-chloro-4-methylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 106864411
3-[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
CID 81116623
N-[3-[5-(2,5-dibromophenyl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine
CID 114376162
3-[5-(5-chlorofuran-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 106690471
N-[[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 81117037
2-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 81488182
[5-(2,5-dibromothiophen-3-yl)-1,3,4-thiadiazol-2-yl]methanamine
CID 107966911
2-[5-(2-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
CID 114025393
2-[5-(5-tert-butyl-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 98019634
2-(2-bromo-3-methylphenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole
CID 107984191
1-[5-(2,5-dibromophenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 114376146

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-bromo-5-iodophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The IUPAC name of 3-[5-(2-bromo-5-iodophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine (CID 114026677) is 3-[5-(2-bromo-5-iodophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine.
What is the SMILES notation for 3-[5-(2-bromo-5-iodophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The canonical SMILES for 3-[5-(2-bromo-5-iodophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine is NCCCc1nnc(-c2cc(I)ccc2Br)s1.
What is the InChIKey of 3-[5-(2-bromo-5-iodophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The InChIKey is ZUESIYLKHPHFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrIN3S/c12-9-4-3-7(13)6-8(9)11-16-15-10(17-11)2-1-5-14/h3-4,6H,1-2,5,14H2.
What are the key properties of 3-[5-(2-bromo-5-iodophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
3-[5-(2-bromo-5-iodophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine has a molecular weight of 424.11 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-bromo-5-iodophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 114026677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).