2-bromo-5-(2,4,4-trimethylpentyl)-1,3,4-thiadiazole

C10H17BrN2S — CID 63384129

IUPAC2-bromo-5-(2,4,4-trimethylpentyl)-1,3,4-thiadiazole
SMILESCC(Cc1nnc(Br)s1)CC(C)(C)C
InChIInChI=1S/C10H17BrN2S/c1-7(6-10(2,3)4)5-8-12-13-9(11)14-8/h7H,5-6H2,1-4H3
InChIKeyCYNMPDPMBPAUCD-UHFFFAOYSA-N
MW277.23 g/mol
LogP3.92
Rot. Bonds3

About 2-bromo-5-(2,4,4-trimethylpentyl)-1,3,4-thiadiazole

2-bromo-5-(2,4,4-trimethylpentyl)-1,3,4-thiadiazole (PubChem CID 63384129) has the molecular formula C10H17BrN2S and a molecular weight of 277.23 g/mol. Its IUPAC name is 2-bromo-5-(2,4,4-trimethylpentyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-(2,4,4-trimethylpentyl)-1,3,4-thiadiazole
PubChem CID63384129
Molecular FormulaC10H17BrN2S
Molecular Weight277.23 g/mol
Exact Mass276.03
IUPAC Name2-bromo-5-(2,4,4-trimethylpentyl)-1,3,4-thiadiazole
SMILESCC(Cc1nnc(Br)s1)CC(C)(C)C
InChIInChI=1S/C10H17BrN2S/c1-7(6-10(2,3)4)5-8-12-13-9(11)14-8/h7H,5-6H2,1-4H3
InChIKeyCYNMPDPMBPAUCD-UHFFFAOYSA-N
XLogP3.92
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(2,4,4-trimethylpentyl)-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-(2,4,4-trimethylpentyl)-1,3,4-thiadiazole (CID 63384129) is 2-bromo-5-(2,4,4-trimethylpentyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-(2,4,4-trimethylpentyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-(2,4,4-trimethylpentyl)-1,3,4-thiadiazole is CC(Cc1nnc(Br)s1)CC(C)(C)C.
What is the InChIKey of 2-bromo-5-(2,4,4-trimethylpentyl)-1,3,4-thiadiazole?
The InChIKey is CYNMPDPMBPAUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN2S/c1-7(6-10(2,3)4)5-8-12-13-9(11)14-8/h7H,5-6H2,1-4H3.
What are the key properties of 2-bromo-5-(2,4,4-trimethylpentyl)-1,3,4-thiadiazole?
2-bromo-5-(2,4,4-trimethylpentyl)-1,3,4-thiadiazole has a molecular weight of 277.23 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(2,4,4-trimethylpentyl)-1,3,4-thiadiazole is sourced from PubChem (CID 63384129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).