N-(2,6-dimethylphenyl)-4-methylidene-3-thia-1-azaspiro[4.5]dec-1-en-2-amine

C17H22N2S — CID 2796463

IUPACN-(2,6-dimethylphenyl)-4-methylidene-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
SMILESC=C1SC(Nc2c(C)cccc2C)=NC12CCCCC2
InChIInChI=1S/C17H22N2S/c1-12-8-7-9-13(2)15(12)18-16-19-17(14(3)20-16)10-5-4-6-11-17/h7-9H,3-6,10-11H2,1-2H3,(H,18,19)
InChIKeyPTVVZBAZKFPLDI-UHFFFAOYSA-N
MW286.44 g/mol
LogP5.03
Rot. Bonds1

About N-(2,6-dimethylphenyl)-4-methylidene-3-thia-1-azaspiro[4.5]dec-1-en-2-amine

N-(2,6-dimethylphenyl)-4-methylidene-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (PubChem CID 2796463) has the molecular formula C17H22N2S and a molecular weight of 286.44 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-methylidene-3-thia-1-azaspiro[4.5]dec-1-en-2-amine.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-methylidene-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
PubChem CID2796463
Molecular FormulaC17H22N2S
Molecular Weight286.44 g/mol
Exact Mass286.15
IUPAC NameN-(2,6-dimethylphenyl)-4-methylidene-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
SMILESC=C1SC(Nc2c(C)cccc2C)=NC12CCCCC2
InChIInChI=1S/C17H22N2S/c1-12-8-7-9-13(2)15(12)18-16-19-17(14(3)20-16)10-5-4-6-11-17/h7-9H,3-6,10-11H2,1-2H3,(H,18,19)
InChIKeyPTVVZBAZKFPLDI-UHFFFAOYSA-N
XLogP5.03
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.44
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-methylidene-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The IUPAC name of N-(2,6-dimethylphenyl)-4-methylidene-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (CID 2796463) is N-(2,6-dimethylphenyl)-4-methylidene-3-thia-1-azaspiro[4.5]dec-1-en-2-amine.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-methylidene-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-methylidene-3-thia-1-azaspiro[4.5]dec-1-en-2-amine is C=C1SC(Nc2c(C)cccc2C)=NC12CCCCC2.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-methylidene-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The InChIKey is PTVVZBAZKFPLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2S/c1-12-8-7-9-13(2)15(12)18-16-19-17(14(3)20-16)10-5-4-6-11-17/h7-9H,3-6,10-11H2,1-2H3,(H,18,19).
What are the key properties of N-(2,6-dimethylphenyl)-4-methylidene-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
N-(2,6-dimethylphenyl)-4-methylidene-3-thia-1-azaspiro[4.5]dec-1-en-2-amine has a molecular weight of 286.44 g/mol, XLogP of 5.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-methylidene-3-thia-1-azaspiro[4.5]dec-1-en-2-amine is sourced from PubChem (CID 2796463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).