N-(2-bromoethyl)-N-pentan-3-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C10H15BrF3N3S — CID 107306137

IUPACN-(2-bromoethyl)-N-pentan-3-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCCC(CC)N(CCBr)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C10H15BrF3N3S/c1-3-7(4-2)17(6-5-11)9-15-8(16-18-9)10(12,13)14/h7H,3-6H2,1-2H3
InChIKeyZNFPLKQQTSOZKQ-UHFFFAOYSA-N
MW346.22 g/mol
LogP3.95
Rot. Bonds6

About N-(2-bromoethyl)-N-pentan-3-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-(2-bromoethyl)-N-pentan-3-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107306137) has the molecular formula C10H15BrF3N3S and a molecular weight of 346.22 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-pentan-3-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-pentan-3-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107306137
Molecular FormulaC10H15BrF3N3S
Molecular Weight346.22 g/mol
Exact Mass345.01
IUPAC NameN-(2-bromoethyl)-N-pentan-3-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCCC(CC)N(CCBr)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C10H15BrF3N3S/c1-3-7(4-2)17(6-5-11)9-15-8(16-18-9)10(12,13)14/h7H,3-6H2,1-2H3
InChIKeyZNFPLKQQTSOZKQ-UHFFFAOYSA-N
XLogP3.95
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-bromoethyl)-N-pentan-3-yl-3-(trifluoromethyl)-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

Related Compounds

3-[Propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile
CID 107304506
5-[2-(2-Bromoethyl)piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107306108
N-(2-bromoethyl)-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306109
N-(2-bromopropyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306110
5-[4-(2-Bromoethyl)-1,4-diazepan-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107306111
N-(2-bromoethyl)-N-cyclopropyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306112
5-[2-(Bromomethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107306114
N-(2-bromoethyl)-N-butyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306118
N-(2-bromoethyl)-N-cyclohexyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306120
N-(2-bromoethyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306121
5-[2-(Bromomethyl)piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107306122
N-(2-bromoethyl)-N-ethyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306123

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-pentan-3-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2-bromoethyl)-N-pentan-3-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107306137) is N-(2-bromoethyl)-N-pentan-3-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-pentan-3-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2-bromoethyl)-N-pentan-3-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is CCC(CC)N(CCBr)c1nc(C(F)(F)F)ns1.
What is the InChIKey of N-(2-bromoethyl)-N-pentan-3-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is ZNFPLKQQTSOZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrF3N3S/c1-3-7(4-2)17(6-5-11)9-15-8(16-18-9)10(12,13)14/h7H,3-6H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-pentan-3-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-(2-bromoethyl)-N-pentan-3-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 346.22 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-pentan-3-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107306137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).