N-(4-fluoro-2-methoxyphenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine

C14H17FN2OS — CID 62516977

IUPACN-(4-fluoro-2-methoxyphenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine
SMILESCOc1cc(F)ccc1NC1=NC2(CCCC2)CS1
InChIInChI=1S/C14H17FN2OS/c1-18-12-8-10(15)4-5-11(12)16-13-17-14(9-19-13)6-2-3-7-14/h4-5,8H,2-3,6-7,9H2,1H3,(H,16,17)
InChIKeyKFLIIEKPMXWMFN-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.66
Rot. Bonds2

About N-(4-fluoro-2-methoxyphenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine

N-(4-fluoro-2-methoxyphenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine (PubChem CID 62516977) has the molecular formula C14H17FN2OS and a molecular weight of 280.37 g/mol. Its IUPAC name is N-(4-fluoro-2-methoxyphenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine.

Molecular Properties

Compound NameN-(4-fluoro-2-methoxyphenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine
PubChem CID62516977
Molecular FormulaC14H17FN2OS
Molecular Weight280.37 g/mol
Exact Mass280.10
IUPAC NameN-(4-fluoro-2-methoxyphenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine
SMILESCOc1cc(F)ccc1NC1=NC2(CCCC2)CS1
InChIInChI=1S/C14H17FN2OS/c1-18-12-8-10(15)4-5-11(12)16-13-17-14(9-19-13)6-2-3-7-14/h4-5,8H,2-3,6-7,9H2,1H3,(H,16,17)
InChIKeyKFLIIEKPMXWMFN-UHFFFAOYSA-N
XLogP3.66
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-methoxyphenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine?
The IUPAC name of N-(4-fluoro-2-methoxyphenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine (CID 62516977) is N-(4-fluoro-2-methoxyphenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine.
What is the SMILES notation for N-(4-fluoro-2-methoxyphenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine?
The canonical SMILES for N-(4-fluoro-2-methoxyphenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine is COc1cc(F)ccc1NC1=NC2(CCCC2)CS1.
What is the InChIKey of N-(4-fluoro-2-methoxyphenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine?
The InChIKey is KFLIIEKPMXWMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2OS/c1-18-12-8-10(15)4-5-11(12)16-13-17-14(9-19-13)6-2-3-7-14/h4-5,8H,2-3,6-7,9H2,1H3,(H,16,17).
What are the key properties of N-(4-fluoro-2-methoxyphenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine?
N-(4-fluoro-2-methoxyphenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine has a molecular weight of 280.37 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-methoxyphenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine is sourced from PubChem (CID 62516977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).