3,3,3-trifluoro-2-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]propanethioamide

C10H14F3N3OS — CID 103368981

IUPAC3,3,3-trifluoro-2-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]propanethioamide
SMILESCC(C)n1ccn(CC(C(N)=S)C(F)(F)F)c1=O
InChIInChI=1S/C10H14F3N3OS/c1-6(2)16-4-3-15(9(16)17)5-7(8(14)18)10(11,12)13/h3-4,6-7H,5H2,1-2H3,(H2,14,18)
InChIKeyPCCULIGTKIDKGO-UHFFFAOYSA-N
MW281.30 g/mol
LogP1.70
Rot. Bonds4

About 3,3,3-trifluoro-2-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]propanethioamide

3,3,3-trifluoro-2-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]propanethioamide (PubChem CID 103368981) has the molecular formula C10H14F3N3OS and a molecular weight of 281.30 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]propanethioamide
PubChem CID103368981
Molecular FormulaC10H14F3N3OS
Molecular Weight281.30 g/mol
Exact Mass281.08
IUPAC Name3,3,3-trifluoro-2-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]propanethioamide
SMILESCC(C)n1ccn(CC(C(N)=S)C(F)(F)F)c1=O
InChIInChI=1S/C10H14F3N3OS/c1-6(2)16-4-3-15(9(16)17)5-7(8(14)18)10(11,12)13/h3-4,6-7H,5H2,1-2H3,(H2,14,18)
InChIKeyPCCULIGTKIDKGO-UHFFFAOYSA-N
XLogP1.70
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-3-ethylimidazol-2-one
CID 103366626
1-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-3-methylimidazol-2-one
CID 103366627
2-[(3-Ethyl-2-oxoimidazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide
CID 103368979
3,3,3-Trifluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]propanethioamide
CID 103368980
2-[(3-Cyclopropyl-2-oxoimidazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide
CID 103368982
1-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-3-propan-2-ylimidazol-2-one
CID 113807414
3,3,3-Trifluoro-2-[(2-oxo-3-propylimidazol-1-yl)methyl]propanethioamide
CID 113807888
3-(3-Ethyl-2-oxoimidazol-1-yl)propanethioamide
CID 80580899
3-(3-Ethyl-2-oxoimidazol-1-yl)-2-methylpropanethioamide
CID 80580992
3-(2-Oxo-3-propan-2-ylimidazol-1-yl)propanethioamide
CID 80580998
3-(2-Oxo-3-propylimidazol-1-yl)propanethioamide
CID 80581022
2-Methyl-3-(2-oxo-3-propylimidazol-1-yl)propanethioamide
CID 80581068

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]propanethioamide (CID 103368981) is 3,3,3-trifluoro-2-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]propanethioamide is CC(C)n1ccn(CC(C(N)=S)C(F)(F)F)c1=O.
What is the InChIKey of 3,3,3-trifluoro-2-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]propanethioamide?
The InChIKey is PCCULIGTKIDKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3OS/c1-6(2)16-4-3-15(9(16)17)5-7(8(14)18)10(11,12)13/h3-4,6-7H,5H2,1-2H3,(H2,14,18).
What are the key properties of 3,3,3-trifluoro-2-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]propanethioamide?
3,3,3-trifluoro-2-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]propanethioamide has a molecular weight of 281.30 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]propanethioamide is sourced from PubChem (CID 103368981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).