N-(2-bromo-4-methylphenyl)-8-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine

C16H21BrN2S — CID 62527819

IUPACN-(2-bromo-4-methylphenyl)-8-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
SMILESCc1ccc(NC2=NC3(CCC(C)CC3)CS2)c(Br)c1
InChIInChI=1S/C16H21BrN2S/c1-11-5-7-16(8-6-11)10-20-15(19-16)18-14-4-3-12(2)9-13(14)17/h3-4,9,11H,5-8,10H2,1-2H3,(H,18,19)
InChIKeyLJQWZJBSGQSKJS-UHFFFAOYSA-N
MW353.33 g/mol
LogP5.22
Rot. Bonds1

About N-(2-bromo-4-methylphenyl)-8-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine

N-(2-bromo-4-methylphenyl)-8-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (PubChem CID 62527819) has the molecular formula C16H21BrN2S and a molecular weight of 353.33 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-8-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-8-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
PubChem CID62527819
Molecular FormulaC16H21BrN2S
Molecular Weight353.33 g/mol
Exact Mass352.06
IUPAC NameN-(2-bromo-4-methylphenyl)-8-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
SMILESCc1ccc(NC2=NC3(CCC(C)CC3)CS2)c(Br)c1
InChIInChI=1S/C16H21BrN2S/c1-11-5-7-16(8-6-11)10-20-15(19-16)18-14-4-3-12(2)9-13(14)17/h3-4,9,11H,5-8,10H2,1-2H3,(H,18,19)
InChIKeyLJQWZJBSGQSKJS-UHFFFAOYSA-N
XLogP5.22
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.33
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-8-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The IUPAC name of N-(2-bromo-4-methylphenyl)-8-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (CID 62527819) is N-(2-bromo-4-methylphenyl)-8-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-8-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-8-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine is Cc1ccc(NC2=NC3(CCC(C)CC3)CS2)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-8-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The InChIKey is LJQWZJBSGQSKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2S/c1-11-5-7-16(8-6-11)10-20-15(19-16)18-14-4-3-12(2)9-13(14)17/h3-4,9,11H,5-8,10H2,1-2H3,(H,18,19).
What are the key properties of N-(2-bromo-4-methylphenyl)-8-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
N-(2-bromo-4-methylphenyl)-8-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine has a molecular weight of 353.33 g/mol, XLogP of 5.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-8-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine is sourced from PubChem (CID 62527819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).