3,3,3-trifluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]propanethioamide

C8H10F3N3OS — CID 103368980

IUPAC3,3,3-trifluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]propanethioamide
SMILESCn1ccn(CC(C(N)=S)C(F)(F)F)c1=O
InChIInChI=1S/C8H10F3N3OS/c1-13-2-3-14(7(13)15)4-5(6(12)16)8(9,10)11/h2-3,5H,4H2,1H3,(H2,12,16)
InChIKeyBSGJVPQJZOCYTC-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.65
Rot. Bonds3

About 3,3,3-trifluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]propanethioamide

3,3,3-trifluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]propanethioamide (PubChem CID 103368980) has the molecular formula C8H10F3N3OS and a molecular weight of 253.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]propanethioamide
PubChem CID103368980
Molecular FormulaC8H10F3N3OS
Molecular Weight253.25 g/mol
Exact Mass253.05
IUPAC Name3,3,3-trifluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]propanethioamide
SMILESCn1ccn(CC(C(N)=S)C(F)(F)F)c1=O
InChIInChI=1S/C8H10F3N3OS/c1-13-2-3-14(7(13)15)4-5(6(12)16)8(9,10)11/h2-3,5H,4H2,1H3,(H2,12,16)
InChIKeyBSGJVPQJZOCYTC-UHFFFAOYSA-N
XLogP0.65
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.65
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
1-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-3-propylimidazol-2-one
CID 103366628
2-[(3-Ethyl-2-oxoimidazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide
CID 103368979
3,3,3-Trifluoro-2-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]propanethioamide
CID 103368981
2-[(3-Cyclopropyl-2-oxoimidazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide
CID 103368982
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-Methyl-2-oxoimidazol-1-yl)propanethioamide
CID 80580968
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

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]propanethioamide (CID 103368980) is 3,3,3-trifluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]propanethioamide is Cn1ccn(CC(C(N)=S)C(F)(F)F)c1=O.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]propanethioamide?
The InChIKey is BSGJVPQJZOCYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3OS/c1-13-2-3-14(7(13)15)4-5(6(12)16)8(9,10)11/h2-3,5H,4H2,1H3,(H2,12,16).
What are the key properties of 3,3,3-trifluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]propanethioamide?
3,3,3-trifluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]propanethioamide has a molecular weight of 253.25 g/mol, XLogP of 0.65, 3 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-[(3-methyl-2-oxoimidazol-1-yl)methyl]propanethioamide is sourced from PubChem (CID 103368980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).