1-[2-(1H-imidazol-2-yl)ethyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione

C17H17F3N4O2S — CID 118916795

IUPAC1-[2-(1H-imidazol-2-yl)ethyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
SMILESCC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1CCc1ncc[nH]1
InChIInChI=1S/C17H17F3N4O2S/c1-16(2)14(25)24(11-3-5-12(6-4-11)27-17(18,19)20)15(26)23(16)10-7-13-21-8-9-22-13/h3-6,8-9H,7,10H2,1-2H3,(H,21,22)
InChIKeyZMUZGDHEHPEVKZ-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.81
Rot. Bonds5

About 1-[2-(1H-imidazol-2-yl)ethyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione

1-[2-(1H-imidazol-2-yl)ethyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione (PubChem CID 118916795) has the molecular formula C17H17F3N4O2S and a molecular weight of 398.41 g/mol. Its IUPAC name is 1-[2-(1H-imidazol-2-yl)ethyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(1H-imidazol-2-yl)ethyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
PubChem CID118916795
Molecular FormulaC17H17F3N4O2S
Molecular Weight398.41 g/mol
Exact Mass398.10
IUPAC Name1-[2-(1H-imidazol-2-yl)ethyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
SMILESCC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1CCc1ncc[nH]1
InChIInChI=1S/C17H17F3N4O2S/c1-16(2)14(25)24(11-3-5-12(6-4-11)27-17(18,19)20)15(26)23(16)10-7-13-21-8-9-22-13/h3-6,8-9H,7,10H2,1-2H3,(H,21,22)
InChIKeyZMUZGDHEHPEVKZ-UHFFFAOYSA-N
XLogP3.81
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione
CID 59694265
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
CID 59694327
5,5-dimethyl-1-[[2-(methylsulfamoylamino)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
CID 68765092
5,5-dimethyl-1-[[2-(pyrimidin-5-ylamino)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
CID 24740190
N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]pyrrolidine-1-carboxamide
CID 68914184
1-[[2-chloro-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
CID 59694336
1-[(2-hydroxyphenyl)-pyridin-4-ylmethyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
CID 91457548
1-benzyl-3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-3-pyridinyl]urea
CID 68764737
N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]-4-iminohexanamide
CID 174503768
N-[(2E,4E)-4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-6-methyliminohexa-2,4-dien-2-yl]formamide
CID 142929110
tert-butyl 4-[[5,7-dioxo-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]pyridine-2-carboxylate
CID 68766529
(Z)-N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]-N',4-dimethylhept-5-enimidamide;ethane
CID 142929122

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-imidazol-2-yl)ethyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
The IUPAC name of 1-[2-(1H-imidazol-2-yl)ethyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione (CID 118916795) is 1-[2-(1H-imidazol-2-yl)ethyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for 1-[2-(1H-imidazol-2-yl)ethyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for 1-[2-(1H-imidazol-2-yl)ethyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione is CC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1CCc1ncc[nH]1.
What is the InChIKey of 1-[2-(1H-imidazol-2-yl)ethyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
The InChIKey is ZMUZGDHEHPEVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2S/c1-16(2)14(25)24(11-3-5-12(6-4-11)27-17(18,19)20)15(26)23(16)10-7-13-21-8-9-22-13/h3-6,8-9H,7,10H2,1-2H3,(H,21,22).
What are the key properties of 1-[2-(1H-imidazol-2-yl)ethyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
1-[2-(1H-imidazol-2-yl)ethyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione has a molecular weight of 398.41 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-imidazol-2-yl)ethyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 118916795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).