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

C19H15F3N4OS — CID 59296542

IUPAC1-(4-aminophenyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(N)cc3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C19H15F3N4OS/c1-18(2)16(27)25(17(28)26(18)12-6-4-11(23)5-7-12)13-8-9-15(24-3)14(10-13)19(20,21)22/h4-10H,23H2,1-2H3
InChIKeyJBLXKQXOMQCOFQ-UHFFFAOYSA-N
MW404.42 g/mol
LogP4.76
Rot. Bonds2

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

1-(4-aminophenyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 59296542) has the molecular formula C19H15F3N4OS and a molecular weight of 404.42 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID59296542
Molecular FormulaC19H15F3N4OS
Molecular Weight404.42 g/mol
Exact Mass404.09
IUPAC Name1-(4-aminophenyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(N)cc3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C19H15F3N4OS/c1-18(2)16(27)25(17(28)26(18)12-6-4-11(23)5-7-12)13-8-9-15(24-3)14(10-13)19(20,21)22/h4-10H,23H2,1-2H3
InChIKeyJBLXKQXOMQCOFQ-UHFFFAOYSA-N
XLogP4.76
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylidene-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-one
CID 59296587
1-[4-(6-azidohexyl)phenyl]-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 59004596
6-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-2-sulfonamide
CID 135016783
1-(4-azidobutyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 59296612
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
4-(4,4-dimethyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 15952779
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
hexadeca-2,4,6,8,10,12,14-heptaynenitrile;5-(4-hydroxyphenyl)-7-[4-isocyano-3-(trifluoromethyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
CID 159426474
1-(4-azidophenyl)-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 147851614
(E)-3-[4-[7-[4-isocyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enoic acid
CID 59296632
3-(3-chloro-4-isocyanophenyl)-1-(3-fluoro-4-hydroxyphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 123297433

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 1-(4-aminophenyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one (CID 59296542) is 1-(4-aminophenyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 1-(4-aminophenyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 1-(4-aminophenyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(N)cc3)C2=S)cc1C(F)(F)F.
What is the InChIKey of 1-(4-aminophenyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is JBLXKQXOMQCOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4OS/c1-18(2)16(27)25(17(28)26(18)12-6-4-11(23)5-7-12)13-8-9-15(24-3)14(10-13)19(20,21)22/h4-10H,23H2,1-2H3.
What are the key properties of 1-(4-aminophenyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?
1-(4-aminophenyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 404.42 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 59296542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).