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

C14H17FN2OS — CID 106297867

IUPACN-(3-fluoro-4-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
SMILESCc1ccc(NC2=NC3(CCOCC3)CS2)cc1F
InChIInChI=1S/C14H17FN2OS/c1-10-2-3-11(8-12(10)15)16-13-17-14(9-19-13)4-6-18-7-5-14/h2-3,8H,4-7,9H2,1H3,(H,16,17)
InChIKeyJQWZPUBZCCBUJP-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.20
Rot. Bonds1

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

N-(3-fluoro-4-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (PubChem CID 106297867) has the molecular formula C14H17FN2OS and a molecular weight of 280.37 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
PubChem CID106297867
Molecular FormulaC14H17FN2OS
Molecular Weight280.37 g/mol
Exact Mass280.10
IUPAC NameN-(3-fluoro-4-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
SMILESCc1ccc(NC2=NC3(CCOCC3)CS2)cc1F
InChIInChI=1S/C14H17FN2OS/c1-10-2-3-11(8-12(10)15)16-13-17-14(9-19-13)4-6-18-7-5-14/h2-3,8H,4-7,9H2,1H3,(H,16,17)
InChIKeyJQWZPUBZCCBUJP-UHFFFAOYSA-N
XLogP3.20
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (CID 106297867) is N-(3-fluoro-4-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine is Cc1ccc(NC2=NC3(CCOCC3)CS2)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The InChIKey is JQWZPUBZCCBUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2OS/c1-10-2-3-11(8-12(10)15)16-13-17-14(9-19-13)4-6-18-7-5-14/h2-3,8H,4-7,9H2,1H3,(H,16,17).
What are the key properties of N-(3-fluoro-4-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
N-(3-fluoro-4-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine has a molecular weight of 280.37 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine is sourced from PubChem (CID 106297867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).