3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one

C23H20F3N3OS — CID 59296544

IUPAC3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one
SMILES[C-]#[N+]c1ccc(N2C(=O)C3(CCCCC3)N(c3ccc(C)cc3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C23H20F3N3OS/c1-15-6-8-16(9-7-15)29-21(31)28(20(30)22(29)12-4-3-5-13-22)17-10-11-19(27-2)18(14-17)23(24,25)26/h6-11,14H,3-5,12-13H2,1H3
InChIKeyPTVVSULVDQMPBV-UHFFFAOYSA-N
MW443.49 g/mol
LogP6.41
Rot. Bonds2

About 3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one

3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one (PubChem CID 59296544) has the molecular formula C23H20F3N3OS and a molecular weight of 443.49 g/mol. Its IUPAC name is 3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one
PubChem CID59296544
Molecular FormulaC23H20F3N3OS
Molecular Weight443.49 g/mol
Exact Mass443.13
IUPAC Name3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one
SMILES[C-]#[N+]c1ccc(N2C(=O)C3(CCCCC3)N(c3ccc(C)cc3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C23H20F3N3OS/c1-15-6-8-16(9-7-15)29-21(31)28(20(30)22(29)12-4-3-5-13-22)17-10-11-19(27-2)18(14-17)23(24,25)26/h6-11,14H,3-5,12-13H2,1H3
InChIKeyPTVVSULVDQMPBV-UHFFFAOYSA-N
XLogP6.41
TPSA27.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.49
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one?
The IUPAC name of 3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one (CID 59296544) is 3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one.
What is the SMILES notation for 3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one?
The canonical SMILES for 3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one is [C-]#[N+]c1ccc(N2C(=O)C3(CCCCC3)N(c3ccc(C)cc3)C2=S)cc1C(F)(F)F.
What is the InChIKey of 3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one?
The InChIKey is PTVVSULVDQMPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3OS/c1-15-6-8-16(9-7-15)29-21(31)28(20(30)22(29)12-4-3-5-13-22)17-10-11-19(27-2)18(14-17)23(24,25)26/h6-11,14H,3-5,12-13H2,1H3.
What are the key properties of 3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one?
3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one has a molecular weight of 443.49 g/mol, XLogP of 6.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one is sourced from PubChem (CID 59296544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).