N-(2-bromo-6-chloro-4-fluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine

C15H17BrClFN2S — CID 107614089

IUPACN-(2-bromo-6-chloro-4-fluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESFc1cc(Cl)c(NC2=NCC3(CCCCC3)CS2)c(Br)c1
InChIInChI=1S/C15H17BrClFN2S/c16-11-6-10(18)7-12(17)13(11)20-14-19-8-15(9-21-14)4-2-1-3-5-15/h6-7H,1-5,8-9H2,(H,19,20)
InChIKeyXADCYYXPRKTVOI-UHFFFAOYSA-N
MW391.74 g/mol
LogP5.71
Rot. Bonds1

About N-(2-bromo-6-chloro-4-fluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine

N-(2-bromo-6-chloro-4-fluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (PubChem CID 107614089) has the molecular formula C15H17BrClFN2S and a molecular weight of 391.74 g/mol. Its IUPAC name is N-(2-bromo-6-chloro-4-fluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.

Molecular Properties

Compound NameN-(2-bromo-6-chloro-4-fluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
PubChem CID107614089
Molecular FormulaC15H17BrClFN2S
Molecular Weight391.74 g/mol
Exact Mass390.00
IUPAC NameN-(2-bromo-6-chloro-4-fluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESFc1cc(Cl)c(NC2=NCC3(CCCCC3)CS2)c(Br)c1
InChIInChI=1S/C15H17BrClFN2S/c16-11-6-10(18)7-12(17)13(11)20-14-19-8-15(9-21-14)4-2-1-3-5-15/h6-7H,1-5,8-9H2,(H,19,20)
InChIKeyXADCYYXPRKTVOI-UHFFFAOYSA-N
XLogP5.71
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.74
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4,6-trifluorophenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
CID 115361736
N-(3-fluoro-5-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967962
N-(4-fluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967612
N-(3,4-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967592
N-(2,4,5-trichlorophenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
CID 115361043
N-(4-bromophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967610
N-(2-bromo-6-chloro-4-fluorophenyl)-4,4-dimethyl-5,6-dihydro-1,3-thiazin-2-amine
CID 107614079
N-(2,4,5-trifluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967856
N-(2,5-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967556
N-(2-bromo-6-chloro-4-fluorophenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
CID 107614085
N-(2,3,4-trifluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967580
N-(4-bromo-3,5-dimethylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 107575996

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-6-chloro-4-fluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The IUPAC name of N-(2-bromo-6-chloro-4-fluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (CID 107614089) is N-(2-bromo-6-chloro-4-fluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.
What is the SMILES notation for N-(2-bromo-6-chloro-4-fluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The canonical SMILES for N-(2-bromo-6-chloro-4-fluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is Fc1cc(Cl)c(NC2=NCC3(CCCCC3)CS2)c(Br)c1.
What is the InChIKey of N-(2-bromo-6-chloro-4-fluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The InChIKey is XADCYYXPRKTVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClFN2S/c16-11-6-10(18)7-12(17)13(11)20-14-19-8-15(9-21-14)4-2-1-3-5-15/h6-7H,1-5,8-9H2,(H,19,20).
What are the key properties of N-(2-bromo-6-chloro-4-fluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
N-(2-bromo-6-chloro-4-fluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine has a molecular weight of 391.74 g/mol, XLogP of 5.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-6-chloro-4-fluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is sourced from PubChem (CID 107614089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).