N-(2-bromoethyl)-3-ethyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine

C8H11BrF3N3S — CID 107490388

IUPACN-(2-bromoethyl)-3-ethyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
SMILESCCc1nsc(N(CCBr)CC(F)(F)F)n1
InChIInChI=1S/C8H11BrF3N3S/c1-2-6-13-7(16-14-6)15(4-3-9)5-8(10,11)12/h2-5H2,1H3
InChIKeyWOAMNWQYRALKFE-UHFFFAOYSA-N
MW318.16 g/mol
LogP2.86
Rot. Bonds5

About N-(2-bromoethyl)-3-ethyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine

N-(2-bromoethyl)-3-ethyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107490388) has the molecular formula C8H11BrF3N3S and a molecular weight of 318.16 g/mol. Its IUPAC name is N-(2-bromoethyl)-3-ethyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-3-ethyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107490388
Molecular FormulaC8H11BrF3N3S
Molecular Weight318.16 g/mol
Exact Mass316.98
IUPAC NameN-(2-bromoethyl)-3-ethyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
SMILESCCc1nsc(N(CCBr)CC(F)(F)F)n1
InChIInChI=1S/C8H11BrF3N3S/c1-2-6-13-7(16-14-6)15(4-3-9)5-8(10,11)12/h2-5H2,1H3
InChIKeyWOAMNWQYRALKFE-UHFFFAOYSA-N
XLogP2.86
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-bromoethyl)-3-ethyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine 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 N-(2-bromoethyl)-3-ethyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2-bromoethyl)-3-ethyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine (CID 107490388) is N-(2-bromoethyl)-3-ethyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2-bromoethyl)-3-ethyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2-bromoethyl)-3-ethyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine is CCc1nsc(N(CCBr)CC(F)(F)F)n1.
What is the InChIKey of N-(2-bromoethyl)-3-ethyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is WOAMNWQYRALKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrF3N3S/c1-2-6-13-7(16-14-6)15(4-3-9)5-8(10,11)12/h2-5H2,1H3.
What are the key properties of N-(2-bromoethyl)-3-ethyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine?
N-(2-bromoethyl)-3-ethyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 318.16 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-3-ethyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107490388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).