N-(5-bromo-2-fluorophenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine

C13H14BrFN2S — CID 55081376

IUPACN-(5-bromo-2-fluorophenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine
SMILESFc1ccc(Br)cc1NC1=NC2(CCCC2)CS1
InChIInChI=1S/C13H14BrFN2S/c14-9-3-4-10(15)11(7-9)16-12-17-13(8-18-12)5-1-2-6-13/h3-4,7H,1-2,5-6,8H2,(H,16,17)
InChIKeyRYLZAQLOFORTDT-UHFFFAOYSA-N
MW329.24 g/mol
LogP4.42
Rot. Bonds1

About N-(5-bromo-2-fluorophenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine

N-(5-bromo-2-fluorophenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine (PubChem CID 55081376) has the molecular formula C13H14BrFN2S and a molecular weight of 329.24 g/mol. Its IUPAC name is N-(5-bromo-2-fluorophenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine.

Molecular Properties

Compound NameN-(5-bromo-2-fluorophenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine
PubChem CID55081376
Molecular FormulaC13H14BrFN2S
Molecular Weight329.24 g/mol
Exact Mass328.00
IUPAC NameN-(5-bromo-2-fluorophenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine
SMILESFc1ccc(Br)cc1NC1=NC2(CCCC2)CS1
InChIInChI=1S/C13H14BrFN2S/c14-9-3-4-10(15)11(7-9)16-12-17-13(8-18-12)5-1-2-6-13/h3-4,7H,1-2,5-6,8H2,(H,16,17)
InChIKeyRYLZAQLOFORTDT-UHFFFAOYSA-N
XLogP4.42
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-bromo-2-fluorophenyl)-4,4-dimethyl-5H-1,3-thiazol-2-amine
CID 43555941
N-(2,3-difluorophenyl)-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
CID 62526066
N-(5-bromo-2-chlorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
CID 106298479
N-(4-bromo-2,3-dichlorophenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine
CID 107791726
N-(4-fluorophenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine
CID 62524988
N-(2-chloro-4-methylphenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine
CID 62525170
N-(4-fluoro-2-methoxyphenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine
CID 62516977
N-[2-(trifluoromethyl)phenyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
CID 62527099
N-(3,5-dichlorophenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine
CID 62524652
N-(2-fluorophenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
CID 62525914
2-N,2-N-dimethyl-1-N-(3-thia-1-azaspiro[4.5]dec-1-en-2-yl)benzene-1,2-diamine
CID 106760311
N-(5,6,7,8-tetrahydronaphthalen-1-yl)-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
CID 62527626

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-fluorophenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine?
The IUPAC name of N-(5-bromo-2-fluorophenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine (CID 55081376) is N-(5-bromo-2-fluorophenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine.
What is the SMILES notation for N-(5-bromo-2-fluorophenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine?
The canonical SMILES for N-(5-bromo-2-fluorophenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine is Fc1ccc(Br)cc1NC1=NC2(CCCC2)CS1.
What is the InChIKey of N-(5-bromo-2-fluorophenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine?
The InChIKey is RYLZAQLOFORTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2S/c14-9-3-4-10(15)11(7-9)16-12-17-13(8-18-12)5-1-2-6-13/h3-4,7H,1-2,5-6,8H2,(H,16,17).
What are the key properties of N-(5-bromo-2-fluorophenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine?
N-(5-bromo-2-fluorophenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine has a molecular weight of 329.24 g/mol, XLogP of 4.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-fluorophenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine is sourced from PubChem (CID 55081376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).