5,5-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione

C17H17F3N4O2S — CID 59694307

IUPAC5,5-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
SMILESCn1ccnc1CN1C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)C1(C)C
InChIInChI=1S/C17H17F3N4O2S/c1-16(2)14(25)24(11-4-6-12(7-5-11)27-17(18,19)20)15(26)23(16)10-13-21-8-9-22(13)3/h4-9H,10H2,1-3H3
InChIKeyHIWZJYBQBJVUTE-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.78
Rot. Bonds4

About 5,5-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione

5,5-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione (PubChem CID 59694307) has the molecular formula C17H17F3N4O2S and a molecular weight of 398.41 g/mol. Its IUPAC name is 5,5-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5,5-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
PubChem CID59694307
Molecular FormulaC17H17F3N4O2S
Molecular Weight398.41 g/mol
Exact Mass398.10
IUPAC Name5,5-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
SMILESCn1ccnc1CN1C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)C1(C)C
InChIInChI=1S/C17H17F3N4O2S/c1-16(2)14(25)24(11-4-6-12(7-5-11)27-17(18,19)20)15(26)23(16)10-13-21-8-9-22(13)3/h4-9H,10H2,1-3H3
InChIKeyHIWZJYBQBJVUTE-UHFFFAOYSA-N
XLogP3.78
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
The IUPAC name of 5,5-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione (CID 59694307) is 5,5-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5,5-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for 5,5-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione is Cn1ccnc1CN1C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)C1(C)C.
What is the InChIKey of 5,5-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
The InChIKey is HIWZJYBQBJVUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2S/c1-16(2)14(25)24(11-4-6-12(7-5-11)27-17(18,19)20)15(26)23(16)10-13-21-8-9-22(13)3/h4-9H,10H2,1-3H3.
What are the key properties of 5,5-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
5,5-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione has a molecular weight of 398.41 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 59694307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).