N-(3-bromopropyl)-N-cyclobutyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C10H13BrF3N3S — CID 107306211

IUPACN-(3-bromopropyl)-N-cyclobutyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESFC(F)(F)c1nsc(N(CCCBr)C2CCC2)n1
InChIInChI=1S/C10H13BrF3N3S/c11-5-2-6-17(7-3-1-4-7)9-15-8(16-18-9)10(12,13)14/h7H,1-6H2
InChIKeyKFICJYZLRJGTAU-UHFFFAOYSA-N
MW344.20 g/mol
LogP3.70
Rot. Bonds5

About N-(3-bromopropyl)-N-cyclobutyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-(3-bromopropyl)-N-cyclobutyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107306211) has the molecular formula C10H13BrF3N3S and a molecular weight of 344.20 g/mol. Its IUPAC name is N-(3-bromopropyl)-N-cyclobutyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(3-bromopropyl)-N-cyclobutyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107306211
Molecular FormulaC10H13BrF3N3S
Molecular Weight344.20 g/mol
Exact Mass343.00
IUPAC NameN-(3-bromopropyl)-N-cyclobutyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESFC(F)(F)c1nsc(N(CCCBr)C2CCC2)n1
InChIInChI=1S/C10H13BrF3N3S/c11-5-2-6-17(7-3-1-4-7)9-15-8(16-18-9)10(12,13)14/h7H,1-6H2
InChIKeyKFICJYZLRJGTAU-UHFFFAOYSA-N
XLogP3.70
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
5-(3-Bromopyrrolidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107306116
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
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
5-(3-Bromopiperidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107306124
N-(2-bromoethyl)-N-propyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306128

Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-N-cyclobutyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(3-bromopropyl)-N-cyclobutyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107306211) is N-(3-bromopropyl)-N-cyclobutyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(3-bromopropyl)-N-cyclobutyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(3-bromopropyl)-N-cyclobutyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is FC(F)(F)c1nsc(N(CCCBr)C2CCC2)n1.
What is the InChIKey of N-(3-bromopropyl)-N-cyclobutyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is KFICJYZLRJGTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrF3N3S/c11-5-2-6-17(7-3-1-4-7)9-15-8(16-18-9)10(12,13)14/h7H,1-6H2.
What are the key properties of N-(3-bromopropyl)-N-cyclobutyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-(3-bromopropyl)-N-cyclobutyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 344.20 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-N-cyclobutyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107306211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).