5-amino-3-prop-2-enyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one

C13H12F3N3OS — CID 79972181

IUPAC5-amino-3-prop-2-enyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one
SMILESC=CCN1C(=O)N=C(N)C1c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H12F3N3OS/c1-2-7-19-10(11(17)18-12(19)20)8-3-5-9(6-4-8)21-13(14,15)16/h2-6,10H,1,7H2,(H2,17,18,20)
InChIKeyZJPZGFVHQDCCDV-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.32
Rot. Bonds4

About 5-amino-3-prop-2-enyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one

5-amino-3-prop-2-enyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one (PubChem CID 79972181) has the molecular formula C13H12F3N3OS and a molecular weight of 315.32 g/mol. Its IUPAC name is 5-amino-3-prop-2-enyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one.

Molecular Properties

Compound Name5-amino-3-prop-2-enyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one
PubChem CID79972181
Molecular FormulaC13H12F3N3OS
Molecular Weight315.32 g/mol
Exact Mass315.07
IUPAC Name5-amino-3-prop-2-enyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one
SMILESC=CCN1C(=O)N=C(N)C1c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H12F3N3OS/c1-2-7-19-10(11(17)18-12(19)20)8-3-5-9(6-4-8)21-13(14,15)16/h2-6,10H,1,7H2,(H2,17,18,20)
InChIKeyZJPZGFVHQDCCDV-UHFFFAOYSA-N
XLogP3.32
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-prop-2-enyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one?
The IUPAC name of 5-amino-3-prop-2-enyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one (CID 79972181) is 5-amino-3-prop-2-enyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one.
What is the SMILES notation for 5-amino-3-prop-2-enyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one?
The canonical SMILES for 5-amino-3-prop-2-enyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one is C=CCN1C(=O)N=C(N)C1c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 5-amino-3-prop-2-enyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one?
The InChIKey is ZJPZGFVHQDCCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3OS/c1-2-7-19-10(11(17)18-12(19)20)8-3-5-9(6-4-8)21-13(14,15)16/h2-6,10H,1,7H2,(H2,17,18,20).
What are the key properties of 5-amino-3-prop-2-enyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one?
5-amino-3-prop-2-enyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one has a molecular weight of 315.32 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-prop-2-enyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one is sourced from PubChem (CID 79972181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).