N-(3-fluoro-4-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine

C16H21FN2S — CID 62527302

IUPACN-(3-fluoro-4-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
SMILESCc1ccc(NC2=NC3(CCCC(C)C3)CS2)cc1F
InChIInChI=1S/C16H21FN2S/c1-11-4-3-7-16(9-11)10-20-15(19-16)18-13-6-5-12(2)14(17)8-13/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H,18,19)
InChIKeyQJEGHNNFYQOHGZ-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.60
Rot. Bonds1

About N-(3-fluoro-4-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine

N-(3-fluoro-4-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (PubChem CID 62527302) has the molecular formula C16H21FN2S and a molecular weight of 292.42 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
PubChem CID62527302
Molecular FormulaC16H21FN2S
Molecular Weight292.42 g/mol
Exact Mass292.14
IUPAC NameN-(3-fluoro-4-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
SMILESCc1ccc(NC2=NC3(CCCC(C)C3)CS2)cc1F
InChIInChI=1S/C16H21FN2S/c1-11-4-3-7-16(9-11)10-20-15(19-16)18-13-6-5-12(2)14(17)8-13/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H,18,19)
InChIKeyQJEGHNNFYQOHGZ-UHFFFAOYSA-N
XLogP4.60
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (CID 62527302) is N-(3-fluoro-4-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine is Cc1ccc(NC2=NC3(CCCC(C)C3)CS2)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The InChIKey is QJEGHNNFYQOHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2S/c1-11-4-3-7-16(9-11)10-20-15(19-16)18-13-6-5-12(2)14(17)8-13/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H,18,19).
What are the key properties of N-(3-fluoro-4-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
N-(3-fluoro-4-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine has a molecular weight of 292.42 g/mol, XLogP of 4.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine is sourced from PubChem (CID 62527302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).