1-methyl-2-sulfanylidene-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-one

C12H11F3N2OS — CID 169159941

IUPAC1-methyl-2-sulfanylidene-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-one
SMILESCN1CC(=O)N(Cc2ccc(C(F)(F)F)cc2)C1=S
InChIInChI=1S/C12H11F3N2OS/c1-16-7-10(18)17(11(16)19)6-8-2-4-9(5-3-8)12(13,14)15/h2-5H,6-7H2,1H3
InChIKeyTVITZYJEKGXJJL-UHFFFAOYSA-N
MW288.29 g/mol
LogP2.26
Rot. Bonds2

About 1-methyl-2-sulfanylidene-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-one

1-methyl-2-sulfanylidene-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-one (PubChem CID 169159941) has the molecular formula C12H11F3N2OS and a molecular weight of 288.29 g/mol. Its IUPAC name is 1-methyl-2-sulfanylidene-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-one.

Molecular Properties

Compound Name1-methyl-2-sulfanylidene-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-one
PubChem CID169159941
Molecular FormulaC12H11F3N2OS
Molecular Weight288.29 g/mol
Exact Mass288.05
IUPAC Name1-methyl-2-sulfanylidene-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-one
SMILESCN1CC(=O)N(Cc2ccc(C(F)(F)F)cc2)C1=S
InChIInChI=1S/C12H11F3N2OS/c1-16-7-10(18)17(11(16)19)6-8-2-4-9(5-3-8)12(13,14)15/h2-5H,6-7H2,1H3
InChIKeyTVITZYJEKGXJJL-UHFFFAOYSA-N
XLogP2.26
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-one
CID 169159945
3-[(4-tert-butylphenyl)methyl]-2-imino-1-methylimidazolidin-4-one
CID 154768733
3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 5001929
(6S)-1,10-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97132062
1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione
CID 64883374
3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 27247656
3-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]-2,5-dihydropyridin-6-one
CID 132544269
1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-one
CID 116624448
7-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione
CID 64881828
(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 26567149
2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
CID 141472105
(5R)-5-(2-methylsulfonylethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidine-2,4-dione
CID 40880325

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-sulfanylidene-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-one?
The IUPAC name of 1-methyl-2-sulfanylidene-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-one (CID 169159941) is 1-methyl-2-sulfanylidene-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-one.
What is the SMILES notation for 1-methyl-2-sulfanylidene-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-one?
The canonical SMILES for 1-methyl-2-sulfanylidene-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-one is CN1CC(=O)N(Cc2ccc(C(F)(F)F)cc2)C1=S.
What is the InChIKey of 1-methyl-2-sulfanylidene-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-one?
The InChIKey is TVITZYJEKGXJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2OS/c1-16-7-10(18)17(11(16)19)6-8-2-4-9(5-3-8)12(13,14)15/h2-5H,6-7H2,1H3.
What are the key properties of 1-methyl-2-sulfanylidene-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-one?
1-methyl-2-sulfanylidene-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-one has a molecular weight of 288.29 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-sulfanylidene-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-one is sourced from PubChem (CID 169159941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).