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

C9H13BrF3N3S — CID 107306118

IUPACN-(2-bromoethyl)-N-butyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCCCCN(CCBr)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H13BrF3N3S/c1-2-3-5-16(6-4-10)8-14-7(15-17-8)9(11,12)13/h2-6H2,1H3
InChIKeyBDWRDTMJBZXSNQ-UHFFFAOYSA-N
MW332.19 g/mol
LogP3.56
Rot. Bonds6

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

N-(2-bromoethyl)-N-butyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107306118) has the molecular formula C9H13BrF3N3S and a molecular weight of 332.19 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-butyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-butyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107306118
Molecular FormulaC9H13BrF3N3S
Molecular Weight332.19 g/mol
Exact Mass331.00
IUPAC NameN-(2-bromoethyl)-N-butyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCCCCN(CCBr)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H13BrF3N3S/c1-2-3-5-16(6-4-10)8-14-7(15-17-8)9(11,12)13/h2-6H2,1H3
InChIKeyBDWRDTMJBZXSNQ-UHFFFAOYSA-N
XLogP3.56
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 53.56
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

3-[Ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile
CID 107304504
N-butyl-N-(2-chloroethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306036
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
5-(3-Bromopyrrolidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107306116
5-[4-(Bromomethyl)piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107306117
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

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-butyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2-bromoethyl)-N-butyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107306118) is N-(2-bromoethyl)-N-butyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-butyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2-bromoethyl)-N-butyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is CCCCN(CCBr)c1nc(C(F)(F)F)ns1.
What is the InChIKey of N-(2-bromoethyl)-N-butyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is BDWRDTMJBZXSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrF3N3S/c1-2-3-5-16(6-4-10)8-14-7(15-17-8)9(11,12)13/h2-6H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-butyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-(2-bromoethyl)-N-butyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 332.19 g/mol, XLogP of 3.56, 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-butyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107306118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).