3-iodo-5-(2,3,3-trimethylbutan-2-yl)-1,2,4-thiadiazole

C9H15IN2S — CID 126989435

IUPAC3-iodo-5-(2,3,3-trimethylbutan-2-yl)-1,2,4-thiadiazole
SMILESCC(C)(C)C(C)(C)c1nc(I)ns1
InChIInChI=1S/C9H15IN2S/c1-8(2,3)9(4,5)6-11-7(10)12-13-6/h1-5H3
InChIKeyBEMZUHAAHNKZEV-UHFFFAOYSA-N
MW310.20 g/mol
LogP3.47
Rot. Bonds1

About 3-iodo-5-(2,3,3-trimethylbutan-2-yl)-1,2,4-thiadiazole

3-iodo-5-(2,3,3-trimethylbutan-2-yl)-1,2,4-thiadiazole (PubChem CID 126989435) has the molecular formula C9H15IN2S and a molecular weight of 310.20 g/mol. Its IUPAC name is 3-iodo-5-(2,3,3-trimethylbutan-2-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-iodo-5-(2,3,3-trimethylbutan-2-yl)-1,2,4-thiadiazole
PubChem CID126989435
Molecular FormulaC9H15IN2S
Molecular Weight310.20 g/mol
Exact Mass310.00
IUPAC Name3-iodo-5-(2,3,3-trimethylbutan-2-yl)-1,2,4-thiadiazole
SMILESCC(C)(C)C(C)(C)c1nc(I)ns1
InChIInChI=1S/C9H15IN2S/c1-8(2,3)9(4,5)6-11-7(10)12-13-6/h1-5H3
InChIKeyBEMZUHAAHNKZEV-UHFFFAOYSA-N
XLogP3.47
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-iodo-5-(2,3,3-trimethylbutan-2-yl)-1,2,4-thiadiazole 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

2-chloro-5-(2,3,3-trimethylbutan-2-yl)-1,3,4-thiadiazole
CID 130635678
3-iodo-5-(6-methyl-2-pyridinyl)-1,2,4-thiadiazole
CID 102943503
3-methyl-5-(trifluoromethyl)-1,2,4-thiadiazole
CID 23528318
5-(5,6-dimethyl-2-pyridinyl)-3-iodo-1,2,4-thiadiazole
CID 131115490
3-iodo-5-(1-methylpyrazol-3-yl)-1,2,4-thiadiazole
CID 103130050
1-(5-tert-butyl-1,2,4-thiadiazol-3-yl)ethanamine
CID 82406023
5-(2,4-dimethylphenyl)-3-iodo-1,2,4-thiadiazole
CID 102943757
3-(azetidin-1-yl)-5-tert-butyl-1,2,4-thiadiazole
CID 169036029
2-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propan-1-amine
CID 130544605
3-iodo-5-[(3-methylphenyl)methyl]-1,2,4-thiadiazole
CID 102943686
5-(4-chloro-3-methylphenyl)-3-iodo-1,2,4-thiadiazole
CID 102943546
2-(3-ethyl-1,2,4-thiadiazol-5-yl)-2-methylbutanenitrile
CID 130544170

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-(2,3,3-trimethylbutan-2-yl)-1,2,4-thiadiazole?
The IUPAC name of 3-iodo-5-(2,3,3-trimethylbutan-2-yl)-1,2,4-thiadiazole (CID 126989435) is 3-iodo-5-(2,3,3-trimethylbutan-2-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-iodo-5-(2,3,3-trimethylbutan-2-yl)-1,2,4-thiadiazole?
The canonical SMILES for 3-iodo-5-(2,3,3-trimethylbutan-2-yl)-1,2,4-thiadiazole is CC(C)(C)C(C)(C)c1nc(I)ns1.
What is the InChIKey of 3-iodo-5-(2,3,3-trimethylbutan-2-yl)-1,2,4-thiadiazole?
The InChIKey is BEMZUHAAHNKZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15IN2S/c1-8(2,3)9(4,5)6-11-7(10)12-13-6/h1-5H3.
What are the key properties of 3-iodo-5-(2,3,3-trimethylbutan-2-yl)-1,2,4-thiadiazole?
3-iodo-5-(2,3,3-trimethylbutan-2-yl)-1,2,4-thiadiazole has a molecular weight of 310.20 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-(2,3,3-trimethylbutan-2-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 126989435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).