N-(2,6-dibromo-4-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine

C14H16Br2N2OS — CID 106297519

IUPACN-(2,6-dibromo-4-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
SMILESCc1cc(Br)c(NC2=NC3(CCOCC3)CS2)c(Br)c1
InChIInChI=1S/C14H16Br2N2OS/c1-9-6-10(15)12(11(16)7-9)17-13-18-14(8-20-13)2-4-19-5-3-14/h6-7H,2-5,8H2,1H3,(H,17,18)
InChIKeyCHIBGLAFYCVTSU-UHFFFAOYSA-N
MW420.17 g/mol
LogP4.58
Rot. Bonds1

About N-(2,6-dibromo-4-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine

N-(2,6-dibromo-4-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (PubChem CID 106297519) has the molecular formula C14H16Br2N2OS and a molecular weight of 420.17 g/mol. Its IUPAC name is N-(2,6-dibromo-4-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine.

Molecular Properties

Compound NameN-(2,6-dibromo-4-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
PubChem CID106297519
Molecular FormulaC14H16Br2N2OS
Molecular Weight420.17 g/mol
Exact Mass417.94
IUPAC NameN-(2,6-dibromo-4-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
SMILESCc1cc(Br)c(NC2=NC3(CCOCC3)CS2)c(Br)c1
InChIInChI=1S/C14H16Br2N2OS/c1-9-6-10(15)12(11(16)7-9)17-13-18-14(8-20-13)2-4-19-5-3-14/h6-7H,2-5,8H2,1H3,(H,17,18)
InChIKeyCHIBGLAFYCVTSU-UHFFFAOYSA-N
XLogP4.58
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.17
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dibromo-4-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The IUPAC name of N-(2,6-dibromo-4-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (CID 106297519) is N-(2,6-dibromo-4-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine.
What is the SMILES notation for N-(2,6-dibromo-4-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The canonical SMILES for N-(2,6-dibromo-4-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine is Cc1cc(Br)c(NC2=NC3(CCOCC3)CS2)c(Br)c1.
What is the InChIKey of N-(2,6-dibromo-4-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The InChIKey is CHIBGLAFYCVTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2N2OS/c1-9-6-10(15)12(11(16)7-9)17-13-18-14(8-20-13)2-4-19-5-3-14/h6-7H,2-5,8H2,1H3,(H,17,18).
What are the key properties of N-(2,6-dibromo-4-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
N-(2,6-dibromo-4-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine has a molecular weight of 420.17 g/mol, XLogP of 4.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dibromo-4-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine is sourced from PubChem (CID 106297519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).