N-(2,2,2-trifluoroethylcarbamoyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide

C12H15F3N4O2S — CID 8735031

IUPACN-(2,2,2-trifluoroethylcarbamoyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1nc(SCC(=O)NC(=O)NCC(F)(F)F)nc(C)c1C
InChIInChI=1S/C12H15F3N4O2S/c1-6-7(2)17-11(18-8(6)3)22-4-9(20)19-10(21)16-5-12(13,14)15/h4-5H2,1-3H3,(H2,16,19,20,21)
InChIKeyMLPBWRPTSNEGAP-UHFFFAOYSA-N
MW336.34 g/mol
LogP1.88
Rot. Bonds4

About N-(2,2,2-trifluoroethylcarbamoyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide

N-(2,2,2-trifluoroethylcarbamoyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 8735031) has the molecular formula C12H15F3N4O2S and a molecular weight of 336.34 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethylcarbamoyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2,2,2-trifluoroethylcarbamoyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
PubChem CID8735031
Molecular FormulaC12H15F3N4O2S
Molecular Weight336.34 g/mol
Exact Mass336.09
IUPAC NameN-(2,2,2-trifluoroethylcarbamoyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1nc(SCC(=O)NC(=O)NCC(F)(F)F)nc(C)c1C
InChIInChI=1S/C12H15F3N4O2S/c1-6-7(2)17-11(18-8(6)3)22-4-9(20)19-10(21)16-5-12(13,14)15/h4-5H2,1-3H3,(H2,16,19,20,21)
InChIKeyMLPBWRPTSNEGAP-UHFFFAOYSA-N
XLogP1.88
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,2,2-trifluoroethylcarbamoyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(2,2,2-trifluoroethylcarbamoyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide (CID 8735031) is N-(2,2,2-trifluoroethylcarbamoyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2,2,2-trifluoroethylcarbamoyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2,2,2-trifluoroethylcarbamoyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide is Cc1nc(SCC(=O)NC(=O)NCC(F)(F)F)nc(C)c1C.
What is the InChIKey of N-(2,2,2-trifluoroethylcarbamoyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is MLPBWRPTSNEGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O2S/c1-6-7(2)17-11(18-8(6)3)22-4-9(20)19-10(21)16-5-12(13,14)15/h4-5H2,1-3H3,(H2,16,19,20,21).
What are the key properties of N-(2,2,2-trifluoroethylcarbamoyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
N-(2,2,2-trifluoroethylcarbamoyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 336.34 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trifluoroethylcarbamoyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 8735031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).