N-(2-bromoethyl)-3-cyclopropyl-N-(2,2-difluoroethyl)-1,2,4-thiadiazol-5-amine

C9H12BrF2N3S — CID 107489305

IUPACN-(2-bromoethyl)-3-cyclopropyl-N-(2,2-difluoroethyl)-1,2,4-thiadiazol-5-amine
SMILESFC(F)CN(CCBr)c1nc(C2CC2)ns1
InChIInChI=1S/C9H12BrF2N3S/c10-3-4-15(5-7(11)12)9-13-8(14-16-9)6-1-2-6/h6-7H,1-5H2
InChIKeyUGVIXQCXNFRNNB-UHFFFAOYSA-N
MW312.18 g/mol
LogP2.88
Rot. Bonds6

About N-(2-bromoethyl)-3-cyclopropyl-N-(2,2-difluoroethyl)-1,2,4-thiadiazol-5-amine

N-(2-bromoethyl)-3-cyclopropyl-N-(2,2-difluoroethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107489305) has the molecular formula C9H12BrF2N3S and a molecular weight of 312.18 g/mol. Its IUPAC name is N-(2-bromoethyl)-3-cyclopropyl-N-(2,2-difluoroethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-3-cyclopropyl-N-(2,2-difluoroethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107489305
Molecular FormulaC9H12BrF2N3S
Molecular Weight312.18 g/mol
Exact Mass310.99
IUPAC NameN-(2-bromoethyl)-3-cyclopropyl-N-(2,2-difluoroethyl)-1,2,4-thiadiazol-5-amine
SMILESFC(F)CN(CCBr)c1nc(C2CC2)ns1
InChIInChI=1S/C9H12BrF2N3S/c10-3-4-15(5-7(11)12)9-13-8(14-16-9)6-1-2-6/h6-7H,1-5H2
InChIKeyUGVIXQCXNFRNNB-UHFFFAOYSA-N
XLogP2.88
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.18
LogP ≤ 52.88
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-[(1S,3R)-2,2-difluoro-3-methylcyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole
CID 130467102
3-[(1S)-2,2-difluoro-3-methylcyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole
CID 132216085
N-(2-bromoethyl)-N-cyclopropyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306112
N-(2-bromoethyl)-N-butyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306118
N-(2-bromoethyl)-N-propyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306128
N-(3-bromopropyl)-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306133
N-(2-bromoethyl)-N-pentan-3-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306137
5-[3-(Bromomethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107306139
N-(3-bromopropyl)-N-ethyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306164
N-(3-bromobutyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306178
N-(3-bromopropyl)-N-cyclobutyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306211
N-(2-bromoethyl)-N-cyclobutyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306213

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-3-cyclopropyl-N-(2,2-difluoroethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2-bromoethyl)-3-cyclopropyl-N-(2,2-difluoroethyl)-1,2,4-thiadiazol-5-amine (CID 107489305) is N-(2-bromoethyl)-3-cyclopropyl-N-(2,2-difluoroethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2-bromoethyl)-3-cyclopropyl-N-(2,2-difluoroethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2-bromoethyl)-3-cyclopropyl-N-(2,2-difluoroethyl)-1,2,4-thiadiazol-5-amine is FC(F)CN(CCBr)c1nc(C2CC2)ns1.
What is the InChIKey of N-(2-bromoethyl)-3-cyclopropyl-N-(2,2-difluoroethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is UGVIXQCXNFRNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrF2N3S/c10-3-4-15(5-7(11)12)9-13-8(14-16-9)6-1-2-6/h6-7H,1-5H2.
What are the key properties of N-(2-bromoethyl)-3-cyclopropyl-N-(2,2-difluoroethyl)-1,2,4-thiadiazol-5-amine?
N-(2-bromoethyl)-3-cyclopropyl-N-(2,2-difluoroethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 312.18 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-3-cyclopropyl-N-(2,2-difluoroethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107489305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).