2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide

C9H12F3N3OS — CID 103368979

IUPAC2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide
SMILESCCn1ccn(CC(C(N)=S)C(F)(F)F)c1=O
InChIInChI=1S/C9H12F3N3OS/c1-2-14-3-4-15(8(14)16)5-6(7(13)17)9(10,11)12/h3-4,6H,2,5H2,1H3,(H2,13,17)
InChIKeyUESNISSTXPFRMX-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.13
Rot. Bonds4

About 2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide

2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide (PubChem CID 103368979) has the molecular formula C9H12F3N3OS and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide.

Molecular Properties

Compound Name2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide
PubChem CID103368979
Molecular FormulaC9H12F3N3OS
Molecular Weight267.28 g/mol
Exact Mass267.07
IUPAC Name2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide
SMILESCCn1ccn(CC(C(N)=S)C(F)(F)F)c1=O
InChIInChI=1S/C9H12F3N3OS/c1-2-14-3-4-15(8(14)16)5-6(7(13)17)9(10,11)12/h3-4,6H,2,5H2,1H3,(H2,13,17)
InChIKeyUESNISSTXPFRMX-UHFFFAOYSA-N
XLogP1.13
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide with MolForge

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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
3,3,3-Trifluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]propanethioamide
CID 103368980
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 2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide?
The IUPAC name of 2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide (CID 103368979) is 2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide.
What is the SMILES notation for 2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide?
The canonical SMILES for 2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide is CCn1ccn(CC(C(N)=S)C(F)(F)F)c1=O.
What is the InChIKey of 2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide?
The InChIKey is UESNISSTXPFRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3OS/c1-2-14-3-4-15(8(14)16)5-6(7(13)17)9(10,11)12/h3-4,6H,2,5H2,1H3,(H2,13,17).
What are the key properties of 2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide?
2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide has a molecular weight of 267.28 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide is sourced from PubChem (CID 103368979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).