2-bromo-5-heptan-4-yl-1,3,4-thiadiazole

C9H15BrN2S — CID 82987566

IUPAC2-bromo-5-heptan-4-yl-1,3,4-thiadiazole
SMILESCCCC(CCC)c1nnc(Br)s1
InChIInChI=1S/C9H15BrN2S/c1-3-5-7(6-4-2)8-11-12-9(10)13-8/h7H,3-6H2,1-2H3
InChIKeyQDVJHTBGEJBTND-UHFFFAOYSA-N
MW263.20 g/mol
LogP3.98
Rot. Bonds5

About 2-bromo-5-heptan-4-yl-1,3,4-thiadiazole

2-bromo-5-heptan-4-yl-1,3,4-thiadiazole (PubChem CID 82987566) has the molecular formula C9H15BrN2S and a molecular weight of 263.20 g/mol. Its IUPAC name is 2-bromo-5-heptan-4-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-heptan-4-yl-1,3,4-thiadiazole
PubChem CID82987566
Molecular FormulaC9H15BrN2S
Molecular Weight263.20 g/mol
Exact Mass262.01
IUPAC Name2-bromo-5-heptan-4-yl-1,3,4-thiadiazole
SMILESCCCC(CCC)c1nnc(Br)s1
InChIInChI=1S/C9H15BrN2S/c1-3-5-7(6-4-2)8-11-12-9(10)13-8/h7H,3-6H2,1-2H3
InChIKeyQDVJHTBGEJBTND-UHFFFAOYSA-N
XLogP3.98
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.20
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-heptan-4-yl-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-heptan-4-yl-1,3,4-thiadiazole (CID 82987566) is 2-bromo-5-heptan-4-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-heptan-4-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-heptan-4-yl-1,3,4-thiadiazole is CCCC(CCC)c1nnc(Br)s1.
What is the InChIKey of 2-bromo-5-heptan-4-yl-1,3,4-thiadiazole?
The InChIKey is QDVJHTBGEJBTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN2S/c1-3-5-7(6-4-2)8-11-12-9(10)13-8/h7H,3-6H2,1-2H3.
What are the key properties of 2-bromo-5-heptan-4-yl-1,3,4-thiadiazole?
2-bromo-5-heptan-4-yl-1,3,4-thiadiazole has a molecular weight of 263.20 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-heptan-4-yl-1,3,4-thiadiazole is sourced from PubChem (CID 82987566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).