2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide

C9H11F3N4O2S — CID 17395774

IUPAC2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESCn1ccnc1SCC(=O)NC(=O)NCC(F)(F)F
InChIInChI=1S/C9H11F3N4O2S/c1-16-3-2-13-8(16)19-4-6(17)15-7(18)14-5-9(10,11)12/h2-3H,4-5H2,1H3,(H2,14,15,17,18)
InChIKeyXXCHKIRZQJZWSF-UHFFFAOYSA-N
MW296.27 g/mol
LogP0.90
Rot. Bonds4

About 2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide

2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (PubChem CID 17395774) has the molecular formula C9H11F3N4O2S and a molecular weight of 296.27 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
PubChem CID17395774
Molecular FormulaC9H11F3N4O2S
Molecular Weight296.27 g/mol
Exact Mass296.06
IUPAC Name2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESCn1ccnc1SCC(=O)NC(=O)NCC(F)(F)F
InChIInChI=1S/C9H11F3N4O2S/c1-16-3-2-13-8(16)19-4-6(17)15-7(18)14-5-9(10,11)12/h2-3H,4-5H2,1H3,(H2,14,15,17,18)
InChIKeyXXCHKIRZQJZWSF-UHFFFAOYSA-N
XLogP0.90
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (CID 17395774) is 2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The canonical SMILES for 2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is Cn1ccnc1SCC(=O)NC(=O)NCC(F)(F)F.
What is the InChIKey of 2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The InChIKey is XXCHKIRZQJZWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O2S/c1-16-3-2-13-8(16)19-4-6(17)15-7(18)14-5-9(10,11)12/h2-3H,4-5H2,1H3,(H2,14,15,17,18).
What are the key properties of 2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide has a molecular weight of 296.27 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is sourced from PubChem (CID 17395774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).