2,5-dihexyl-1,3,4-thiadiazole

C14H26N2S — CID 12639666

IUPAC2,5-dihexyl-1,3,4-thiadiazole
SMILESCCCCCCc1nnc(CCCCCC)s1
InChIInChI=1S/C14H26N2S/c1-3-5-7-9-11-13-15-16-14(17-13)12-10-8-6-4-2/h3-12H2,1-2H3
InChIKeyHYAODRAECCWLAO-UHFFFAOYSA-N
MW254.44 g/mol
LogP4.78
Rot. Bonds10

About 2,5-dihexyl-1,3,4-thiadiazole

2,5-dihexyl-1,3,4-thiadiazole (PubChem CID 12639666) has the molecular formula C14H26N2S and a molecular weight of 254.44 g/mol. Its IUPAC name is 2,5-dihexyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2,5-dihexyl-1,3,4-thiadiazole
PubChem CID12639666
Molecular FormulaC14H26N2S
Molecular Weight254.44 g/mol
Exact Mass254.18
IUPAC Name2,5-dihexyl-1,3,4-thiadiazole
SMILESCCCCCCc1nnc(CCCCCC)s1
InChIInChI=1S/C14H26N2S/c1-3-5-7-9-11-13-15-16-14(17-13)12-10-8-6-4-2/h3-12H2,1-2H3
InChIKeyHYAODRAECCWLAO-UHFFFAOYSA-N
XLogP4.78
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,5-dihexyl-1,3,4-thiadiazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5-dihexyl-1,3,4-thiadiazole?
The IUPAC name of 2,5-dihexyl-1,3,4-thiadiazole (CID 12639666) is 2,5-dihexyl-1,3,4-thiadiazole.
What is the SMILES notation for 2,5-dihexyl-1,3,4-thiadiazole?
The canonical SMILES for 2,5-dihexyl-1,3,4-thiadiazole is CCCCCCc1nnc(CCCCCC)s1.
What is the InChIKey of 2,5-dihexyl-1,3,4-thiadiazole?
The InChIKey is HYAODRAECCWLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2S/c1-3-5-7-9-11-13-15-16-14(17-13)12-10-8-6-4-2/h3-12H2,1-2H3.
What are the key properties of 2,5-dihexyl-1,3,4-thiadiazole?
2,5-dihexyl-1,3,4-thiadiazole has a molecular weight of 254.44 g/mol, XLogP of 4.78, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihexyl-1,3,4-thiadiazole is sourced from PubChem (CID 12639666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).