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

C9H14BrF2N3S — CID 107489368

IUPACN-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-propyl-1,2,4-thiadiazol-5-amine
SMILESCCCc1nsc(N(CCBr)CC(F)F)n1
InChIInChI=1S/C9H14BrF2N3S/c1-2-3-8-13-9(16-14-8)15(5-4-10)6-7(11)12/h7H,2-6H2,1H3
InChIKeyVCQJFSDXGBFCSG-UHFFFAOYSA-N
MW314.20 g/mol
LogP2.96
Rot. Bonds7

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

N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-propyl-1,2,4-thiadiazol-5-amine (PubChem CID 107489368) has the molecular formula C9H14BrF2N3S and a molecular weight of 314.20 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-propyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-propyl-1,2,4-thiadiazol-5-amine
PubChem CID107489368
Molecular FormulaC9H14BrF2N3S
Molecular Weight314.20 g/mol
Exact Mass313.01
IUPAC NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-propyl-1,2,4-thiadiazol-5-amine
SMILESCCCc1nsc(N(CCBr)CC(F)F)n1
InChIInChI=1S/C9H14BrF2N3S/c1-2-3-8-13-9(16-14-8)15(5-4-10)6-7(11)12/h7H,2-6H2,1H3
InChIKeyVCQJFSDXGBFCSG-UHFFFAOYSA-N
XLogP2.96
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 52.96
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

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
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
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-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-propyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-propyl-1,2,4-thiadiazol-5-amine (CID 107489368) is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-propyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-propyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-propyl-1,2,4-thiadiazol-5-amine is CCCc1nsc(N(CCBr)CC(F)F)n1.
What is the InChIKey of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-propyl-1,2,4-thiadiazol-5-amine?
The InChIKey is VCQJFSDXGBFCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrF2N3S/c1-2-3-8-13-9(16-14-8)15(5-4-10)6-7(11)12/h7H,2-6H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-propyl-1,2,4-thiadiazol-5-amine?
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-propyl-1,2,4-thiadiazol-5-amine has a molecular weight of 314.20 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-propyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107489368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).