2,2,2-trifluoro-N-methyl-N-[(1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]acetamide

C9H10F3N3O2S — CID 58937869

IUPAC2,2,2-trifluoro-N-methyl-N-[(1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]acetamide
SMILESCN(Cc1cn(C)c(=S)[nH]c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C9H10F3N3O2S/c1-14(7(17)9(10,11)12)3-5-4-15(2)8(18)13-6(5)16/h4H,3H2,1-2H3,(H,13,16,18)
InChIKeyDVQNAYFCDXAJOK-UHFFFAOYSA-N
MW281.26 g/mol
LogP0.96
Rot. Bonds2

About 2,2,2-trifluoro-N-methyl-N-[(1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]acetamide

2,2,2-trifluoro-N-methyl-N-[(1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]acetamide (PubChem CID 58937869) has the molecular formula C9H10F3N3O2S and a molecular weight of 281.26 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-methyl-N-[(1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-methyl-N-[(1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]acetamide
PubChem CID58937869
Molecular FormulaC9H10F3N3O2S
Molecular Weight281.26 g/mol
Exact Mass281.04
IUPAC Name2,2,2-trifluoro-N-methyl-N-[(1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]acetamide
SMILESCN(Cc1cn(C)c(=S)[nH]c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C9H10F3N3O2S/c1-14(7(17)9(10,11)12)3-5-4-15(2)8(18)13-6(5)16/h4H,3H2,1-2H3,(H,13,16,18)
InChIKeyDVQNAYFCDXAJOK-UHFFFAOYSA-N
XLogP0.96
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-methyl-N-[(1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-methyl-N-[(1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]acetamide (CID 58937869) is 2,2,2-trifluoro-N-methyl-N-[(1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-methyl-N-[(1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-methyl-N-[(1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]acetamide is CN(Cc1cn(C)c(=S)[nH]c1=O)C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-methyl-N-[(1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]acetamide?
The InChIKey is DVQNAYFCDXAJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2S/c1-14(7(17)9(10,11)12)3-5-4-15(2)8(18)13-6(5)16/h4H,3H2,1-2H3,(H,13,16,18).
What are the key properties of 2,2,2-trifluoro-N-methyl-N-[(1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]acetamide?
2,2,2-trifluoro-N-methyl-N-[(1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]acetamide has a molecular weight of 281.26 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-methyl-N-[(1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]acetamide is sourced from PubChem (CID 58937869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).