5-[(2,5-dimethylphenyl)methyl]-3-iodo-1,2,4-thiadiazole

C11H11IN2S — CID 102943649

IUPAC5-[(2,5-dimethylphenyl)methyl]-3-iodo-1,2,4-thiadiazole
SMILESCc1ccc(C)c(Cc2nc(I)ns2)c1
InChIInChI=1S/C11H11IN2S/c1-7-3-4-8(2)9(5-7)6-10-13-11(12)14-15-10/h3-5H,6H2,1-2H3
InChIKeyLUVDTBIAFXUPFR-UHFFFAOYSA-N
MW330.19 g/mol
LogP3.35
Rot. Bonds2

About 5-[(2,5-dimethylphenyl)methyl]-3-iodo-1,2,4-thiadiazole

5-[(2,5-dimethylphenyl)methyl]-3-iodo-1,2,4-thiadiazole (PubChem CID 102943649) has the molecular formula C11H11IN2S and a molecular weight of 330.19 g/mol. Its IUPAC name is 5-[(2,5-dimethylphenyl)methyl]-3-iodo-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[(2,5-dimethylphenyl)methyl]-3-iodo-1,2,4-thiadiazole
PubChem CID102943649
Molecular FormulaC11H11IN2S
Molecular Weight330.19 g/mol
Exact Mass329.97
IUPAC Name5-[(2,5-dimethylphenyl)methyl]-3-iodo-1,2,4-thiadiazole
SMILESCc1ccc(C)c(Cc2nc(I)ns2)c1
InChIInChI=1S/C11H11IN2S/c1-7-3-4-8(2)9(5-7)6-10-13-11(12)14-15-10/h3-5H,6H2,1-2H3
InChIKeyLUVDTBIAFXUPFR-UHFFFAOYSA-N
XLogP3.35
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-[(2,5-dimethylphenyl)methyl]-1,2,4-thiadiazole
CID 102943319
3-iodo-5-[(3-methylphenyl)methyl]-1,2,4-thiadiazole
CID 102943686
5-(2,4-dimethylphenyl)-3-iodo-1,2,4-thiadiazole
CID 102943757
5-[(2,3-difluorophenyl)methyl]-3-iodo-1,2,4-thiadiazole
CID 102943566
2-[2-[(2,5-dimethylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 82093695
2-[(2,5-dimethylphenyl)methyl]-4-(4-methylsulfanylphenyl)-1,3-thiazole
CID 144541797
1,3-bis[(2,5-dimethylphenyl)methyl]-2,5-dimethylbenzene
CID 20734489
2-(fluoromethyl)-1,4-dimethylbenzene
CID 15724447
2-[4-[(2,5-dimethylphenyl)methyl]-1,3-thiazol-2-yl]ethanamine
CID 82086302
2-(bromomethyl)-1,4-dimethylbenzene;methane
CID 178158630
N-[(2,5-dimethylphenyl)methyl]-3-methyl-1,2,4-thiadiazol-5-amine
CID 115924876
2-[(2,5-dimethylphenyl)methyl]-1,3-benzothiazole-6-carboxylic acid
CID 107470208

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethylphenyl)methyl]-3-iodo-1,2,4-thiadiazole?
The IUPAC name of 5-[(2,5-dimethylphenyl)methyl]-3-iodo-1,2,4-thiadiazole (CID 102943649) is 5-[(2,5-dimethylphenyl)methyl]-3-iodo-1,2,4-thiadiazole.
What is the SMILES notation for 5-[(2,5-dimethylphenyl)methyl]-3-iodo-1,2,4-thiadiazole?
The canonical SMILES for 5-[(2,5-dimethylphenyl)methyl]-3-iodo-1,2,4-thiadiazole is Cc1ccc(C)c(Cc2nc(I)ns2)c1.
What is the InChIKey of 5-[(2,5-dimethylphenyl)methyl]-3-iodo-1,2,4-thiadiazole?
The InChIKey is LUVDTBIAFXUPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN2S/c1-7-3-4-8(2)9(5-7)6-10-13-11(12)14-15-10/h3-5H,6H2,1-2H3.
What are the key properties of 5-[(2,5-dimethylphenyl)methyl]-3-iodo-1,2,4-thiadiazole?
5-[(2,5-dimethylphenyl)methyl]-3-iodo-1,2,4-thiadiazole has a molecular weight of 330.19 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethylphenyl)methyl]-3-iodo-1,2,4-thiadiazole is sourced from PubChem (CID 102943649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).