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

C13H14F3N3OS — CID 79960818

IUPAC5-amino-3-propyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one
SMILESCCCN1C(=O)N=C(N)C1c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H14F3N3OS/c1-2-7-19-10(11(17)18-12(19)20)8-3-5-9(6-4-8)21-13(14,15)16/h3-6,10H,2,7H2,1H3,(H2,17,18,20)
InChIKeyZXOZXSKCCMQIDA-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.54
Rot. Bonds4

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

5-amino-3-propyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one (PubChem CID 79960818) has the molecular formula C13H14F3N3OS and a molecular weight of 317.34 g/mol. Its IUPAC name is 5-amino-3-propyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one.

Molecular Properties

Compound Name5-amino-3-propyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one
PubChem CID79960818
Molecular FormulaC13H14F3N3OS
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name5-amino-3-propyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one
SMILESCCCN1C(=O)N=C(N)C1c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H14F3N3OS/c1-2-7-19-10(11(17)18-12(19)20)8-3-5-9(6-4-8)21-13(14,15)16/h3-6,10H,2,7H2,1H3,(H2,17,18,20)
InChIKeyZXOZXSKCCMQIDA-UHFFFAOYSA-N
XLogP3.54
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-Aminoethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]urea
CID 68267441
5-amino-4-(3,4-difluorophenyl)-3-methyl-4H-imidazol-2-one
CID 70580080
3-[[4-(difluoromethylsulfanyl)phenyl]methylamino]-N-ethylpyrrolidine-1-carboxamide
CID 75519218
1-(2-Methylpropyl)-5-[4-(trifluoromethylsulfanyl)phenyl]-4,5-dihydroimidazol-2-amine
CID 79496742
1-Propan-2-yl-5-[4-(trifluoromethylsulfanyl)phenyl]-4,5-dihydroimidazol-2-amine
CID 79497043
1-Prop-2-enyl-5-[4-(trifluoromethylsulfanyl)phenyl]-4,5-dihydroimidazol-2-amine
CID 79498324
1-Butan-2-yl-5-[4-(trifluoromethylsulfanyl)phenyl]-4,5-dihydroimidazol-2-amine
CID 79502113
1-Cyclopropyl-5-[4-(trifluoromethylsulfanyl)phenyl]-4,5-dihydroimidazol-2-amine
CID 79509328
1-Methyl-5-[4-(trifluoromethylsulfanyl)phenyl]-4,5-dihydroimidazol-2-amine
CID 79509818
5-[4-(trifluoromethylsulfanyl)phenyl]-4,5-dihydro-1H-imidazol-2-amine
CID 79510234
1-Ethyl-5-[4-(trifluoromethylsulfanyl)phenyl]-4,5-dihydroimidazol-2-amine
CID 79510280
1-Propyl-5-[4-(trifluoromethylsulfanyl)phenyl]-4,5-dihydroimidazol-2-amine
CID 79510416

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-propyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one?
The IUPAC name of 5-amino-3-propyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one (CID 79960818) is 5-amino-3-propyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one.
What is the SMILES notation for 5-amino-3-propyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one?
The canonical SMILES for 5-amino-3-propyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one is CCCN1C(=O)N=C(N)C1c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 5-amino-3-propyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one?
The InChIKey is ZXOZXSKCCMQIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3OS/c1-2-7-19-10(11(17)18-12(19)20)8-3-5-9(6-4-8)21-13(14,15)16/h3-6,10H,2,7H2,1H3,(H2,17,18,20).
What are the key properties of 5-amino-3-propyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one?
5-amino-3-propyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one has a molecular weight of 317.34 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-propyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one is sourced from PubChem (CID 79960818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).