(2,6-difluorophenyl)-[4-methylidene-2-(2,4,6-trimethylphenyl)imino-3-thia-1-azaspiro[4.5]decan-1-yl]methanone

C25H26F2N2OS — CID 2796881

IUPAC(2,6-difluorophenyl)-[4-methylidene-2-(2,4,6-trimethylphenyl)imino-3-thia-1-azaspiro[4.5]decan-1-yl]methanone
SMILESC=C1S/C(=N\c2c(C)cc(C)cc2C)N(C(=O)c2c(F)cccc2F)C12CCCCC2
InChIInChI=1S/C25H26F2N2OS/c1-15-13-16(2)22(17(3)14-15)28-24-29(23(30)21-19(26)9-8-10-20(21)27)25(18(4)31-24)11-6-5-7-12-25/h8-10,13-14H,4-7,11-12H2,1-3H3/b28-24-
InChIKeyGXVJCLPNPNYRIQ-COOPMVRXSA-N
MW440.56 g/mol
LogP6.98
Rot. Bonds2

About (2,6-difluorophenyl)-[4-methylidene-2-(2,4,6-trimethylphenyl)imino-3-thia-1-azaspiro[4.5]decan-1-yl]methanone

(2,6-difluorophenyl)-[4-methylidene-2-(2,4,6-trimethylphenyl)imino-3-thia-1-azaspiro[4.5]decan-1-yl]methanone (PubChem CID 2796881) has the molecular formula C25H26F2N2OS and a molecular weight of 440.56 g/mol. Its IUPAC name is (2,6-difluorophenyl)-[4-methylidene-2-(2,4,6-trimethylphenyl)imino-3-thia-1-azaspiro[4.5]decan-1-yl]methanone.

Molecular Properties

Compound Name(2,6-difluorophenyl)-[4-methylidene-2-(2,4,6-trimethylphenyl)imino-3-thia-1-azaspiro[4.5]decan-1-yl]methanone
PubChem CID2796881
Molecular FormulaC25H26F2N2OS
Molecular Weight440.56 g/mol
Exact Mass440.17
IUPAC Name(2,6-difluorophenyl)-[4-methylidene-2-(2,4,6-trimethylphenyl)imino-3-thia-1-azaspiro[4.5]decan-1-yl]methanone
SMILESC=C1S/C(=N\c2c(C)cc(C)cc2C)N(C(=O)c2c(F)cccc2F)C12CCCCC2
InChIInChI=1S/C25H26F2N2OS/c1-15-13-16(2)22(17(3)14-15)28-24-29(23(30)21-19(26)9-8-10-20(21)27)25(18(4)31-24)11-6-5-7-12-25/h8-10,13-14H,4-7,11-12H2,1-3H3/b28-24-
InChIKeyGXVJCLPNPNYRIQ-COOPMVRXSA-N
XLogP6.98
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.56
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)-[4-methylidene-2-(2,4,6-trimethylphenyl)imino-3-thia-1-azaspiro[4.5]decan-1-yl]methanone?
The IUPAC name of (2,6-difluorophenyl)-[4-methylidene-2-(2,4,6-trimethylphenyl)imino-3-thia-1-azaspiro[4.5]decan-1-yl]methanone (CID 2796881) is (2,6-difluorophenyl)-[4-methylidene-2-(2,4,6-trimethylphenyl)imino-3-thia-1-azaspiro[4.5]decan-1-yl]methanone.
What is the SMILES notation for (2,6-difluorophenyl)-[4-methylidene-2-(2,4,6-trimethylphenyl)imino-3-thia-1-azaspiro[4.5]decan-1-yl]methanone?
The canonical SMILES for (2,6-difluorophenyl)-[4-methylidene-2-(2,4,6-trimethylphenyl)imino-3-thia-1-azaspiro[4.5]decan-1-yl]methanone is C=C1S/C(=N\c2c(C)cc(C)cc2C)N(C(=O)c2c(F)cccc2F)C12CCCCC2.
What is the InChIKey of (2,6-difluorophenyl)-[4-methylidene-2-(2,4,6-trimethylphenyl)imino-3-thia-1-azaspiro[4.5]decan-1-yl]methanone?
The InChIKey is GXVJCLPNPNYRIQ-COOPMVRXSA-N. The full InChI is InChI=1S/C25H26F2N2OS/c1-15-13-16(2)22(17(3)14-15)28-24-29(23(30)21-19(26)9-8-10-20(21)27)25(18(4)31-24)11-6-5-7-12-25/h8-10,13-14H,4-7,11-12H2,1-3H3/b28-24-.
What are the key properties of (2,6-difluorophenyl)-[4-methylidene-2-(2,4,6-trimethylphenyl)imino-3-thia-1-azaspiro[4.5]decan-1-yl]methanone?
(2,6-difluorophenyl)-[4-methylidene-2-(2,4,6-trimethylphenyl)imino-3-thia-1-azaspiro[4.5]decan-1-yl]methanone has a molecular weight of 440.56 g/mol, XLogP of 6.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)-[4-methylidene-2-(2,4,6-trimethylphenyl)imino-3-thia-1-azaspiro[4.5]decan-1-yl]methanone is sourced from PubChem (CID 2796881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).