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

C19H14F3N3OS — CID 59296528

IUPAC3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-phenyl-2-sulfanylideneimidazolidin-4-one
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccccc3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C19H14F3N3OS/c1-18(2)16(26)24(17(27)25(18)12-7-5-4-6-8-12)13-9-10-15(23-3)14(11-13)19(20,21)22/h4-11H,1-2H3
InChIKeyVBGNJMYMXACJLT-UHFFFAOYSA-N
MW389.40 g/mol
LogP5.17
Rot. Bonds2

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

3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 59296528) has the molecular formula C19H14F3N3OS and a molecular weight of 389.40 g/mol. Its IUPAC name is 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-phenyl-2-sulfanylideneimidazolidin-4-one
PubChem CID59296528
Molecular FormulaC19H14F3N3OS
Molecular Weight389.40 g/mol
Exact Mass389.08
IUPAC Name3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-phenyl-2-sulfanylideneimidazolidin-4-one
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccccc3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C19H14F3N3OS/c1-18(2)16(26)24(17(27)25(18)12-7-5-4-6-8-12)13-9-10-15(23-3)14(11-13)19(20,21)22/h4-11H,1-2H3
InChIKeyVBGNJMYMXACJLT-UHFFFAOYSA-N
XLogP5.17
TPSA27.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.40
LogP ≤ 55.17
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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Related Compounds

4-(3,4,4-Trimethyl-5-oxo-2-thioxo-1-imidazolidinyl)-2-(trifluoromethyl)benzonitrile
CID 132581
Hydantoin, 5,5-dimethyl-3-(alpha,alpha,alpha-trifluoro-m-tolyl)-
CID 3054079
4-[3-Phenyl-4,4-dimethyl-5-oxo-2-thioxoimidazolidin-1-yl]-2-trifluoromethylbenzonitrile
CID 15952779
4-(8-Oxo-6-thioxo-5-(4-methylphenyl)-5,7-diazaspiro[3.4]oct-7-yl)-2-trifluoromethylbenzonitrile
CID 15952782
1-[(2,4-Difluorophenyl)methyl]-3-[4-(dimethylamino)-3-fluorophenyl]-2-sulfanylideneimidazolidin-4-one
CID 145965734
1-Benzyl-3-[4-(dimethylamino)-3-fluorophenyl]-2-sulfanylideneimidazolidin-4-one
CID 145977977
5,5-Dimethyl-1,3-bis[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 155545261
5,5-Dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 155546492
4-[5,5-Dimethyl-2,4-dioxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 155547487
5,5-Dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 155553612
5,5-Dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 155564732
1-Benzyl-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 4064935

Frequently Asked Questions

What is the IUPAC name of 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-phenyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-phenyl-2-sulfanylideneimidazolidin-4-one (CID 59296528) is 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-phenyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-phenyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-phenyl-2-sulfanylideneimidazolidin-4-one is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccccc3)C2=S)cc1C(F)(F)F.
What is the InChIKey of 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-phenyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is VBGNJMYMXACJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3OS/c1-18(2)16(26)24(17(27)25(18)12-7-5-4-6-8-12)13-9-10-15(23-3)14(11-13)19(20,21)22/h4-11H,1-2H3.
What are the key properties of 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-phenyl-2-sulfanylideneimidazolidin-4-one?
3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 389.40 g/mol, XLogP of 5.17, 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]-5,5-dimethyl-1-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 59296528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).