2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide

C13H20F3N3OS — CID 78797908

IUPAC2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1nc(SCC(=O)NCC(F)(F)F)n(CC(C)C)c1C
InChIInChI=1S/C13H20F3N3OS/c1-8(2)5-19-10(4)9(3)18-12(19)21-6-11(20)17-7-13(14,15)16/h8H,5-7H2,1-4H3,(H,17,20)
InChIKeyVBJFSGHLMLHKLI-UHFFFAOYSA-N
MW323.38 g/mol
LogP2.93
Rot. Bonds6

About 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide

2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 78797908) has the molecular formula C13H20F3N3OS and a molecular weight of 323.38 g/mol. Its IUPAC name is 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID78797908
Molecular FormulaC13H20F3N3OS
Molecular Weight323.38 g/mol
Exact Mass323.13
IUPAC Name2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1nc(SCC(=O)NCC(F)(F)F)n(CC(C)C)c1C
InChIInChI=1S/C13H20F3N3OS/c1-8(2)5-19-10(4)9(3)18-12(19)21-6-11(20)17-7-13(14,15)16/h8H,5-7H2,1-4H3,(H,17,20)
InChIKeyVBJFSGHLMLHKLI-UHFFFAOYSA-N
XLogP2.93
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide (CID 78797908) is 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide is Cc1nc(SCC(=O)NCC(F)(F)F)n(CC(C)C)c1C.
What is the InChIKey of 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is VBJFSGHLMLHKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3OS/c1-8(2)5-19-10(4)9(3)18-12(19)21-6-11(20)17-7-13(14,15)16/h8H,5-7H2,1-4H3,(H,17,20).
What are the key properties of 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 323.38 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 78797908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).