1-[4-(6-azidohexyl)phenyl]-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one

C25H25F3N6OS — CID 59004596

IUPAC1-[4-(6-azidohexyl)phenyl]-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(CCCCCCN=[N+]=[N-])cc3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C25H25F3N6OS/c1-24(2)22(35)33(19-13-14-21(30-3)20(16-19)25(26,27)28)23(36)34(24)18-11-9-17(10-12-18)8-6-4-5-7-15-31-32-29/h9-14,16H,4-8,15H2,1-2H3
InChIKeyDELZJXAICFMZDE-UHFFFAOYSA-N
MW514.58 g/mol
LogP7.59
Rot. Bonds9

About 1-[4-(6-azidohexyl)phenyl]-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one

1-[4-(6-azidohexyl)phenyl]-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 59004596) has the molecular formula C25H25F3N6OS and a molecular weight of 514.58 g/mol. Its IUPAC name is 1-[4-(6-azidohexyl)phenyl]-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name1-[4-(6-azidohexyl)phenyl]-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID59004596
Molecular FormulaC25H25F3N6OS
Molecular Weight514.58 g/mol
Exact Mass514.18
IUPAC Name1-[4-(6-azidohexyl)phenyl]-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(CCCCCCN=[N+]=[N-])cc3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C25H25F3N6OS/c1-24(2)22(35)33(19-13-14-21(30-3)20(16-19)25(26,27)28)23(36)34(24)18-11-9-17(10-12-18)8-6-4-5-7-15-31-32-29/h9-14,16H,4-8,15H2,1-2H3
InChIKeyDELZJXAICFMZDE-UHFFFAOYSA-N
XLogP7.59
TPSA76.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-azidobutyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 59296612
1-(4-aminophenyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 59296542
3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylidene-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-one
CID 59296587
6-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-2-sulfonamide
CID 135016783
1-(4-azidophenyl)-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 147851614
N-(2-hydroxyethyl)-3-[4-[7-[4-isocyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanamide
CID 59296548
3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-[3-[4-[[methyl(propan-2-yl)amino]methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one
CID 59296370
2-fluoro-4-[3-[4-isocyano-3-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide
CID 159752792
3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 59296554
4-[4,4-dimethyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;ethane
CID 143332713
N-[4-[3-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propoxy]phenyl]acetamide
CID 59296422
2-[2-[2-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]butylamino]ethoxy]ethoxy]acetic acid
CID 122423364

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-azidohexyl)phenyl]-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 1-[4-(6-azidohexyl)phenyl]-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one (CID 59004596) is 1-[4-(6-azidohexyl)phenyl]-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 1-[4-(6-azidohexyl)phenyl]-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 1-[4-(6-azidohexyl)phenyl]-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(CCCCCCN=[N+]=[N-])cc3)C2=S)cc1C(F)(F)F.
What is the InChIKey of 1-[4-(6-azidohexyl)phenyl]-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is DELZJXAICFMZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6OS/c1-24(2)22(35)33(19-13-14-21(30-3)20(16-19)25(26,27)28)23(36)34(24)18-11-9-17(10-12-18)8-6-4-5-7-15-31-32-29/h9-14,16H,4-8,15H2,1-2H3.
What are the key properties of 1-[4-(6-azidohexyl)phenyl]-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?
1-[4-(6-azidohexyl)phenyl]-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 514.58 g/mol, XLogP of 7.59, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-azidohexyl)phenyl]-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 59004596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).