N-(2-cyano-3-methylbutan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C13H15F3N4OS — CID 134026458

IUPACN-(2-cyano-3-methylbutan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCC(C)C(C)(C#N)NC(=O)CSc1nccc(C(F)(F)F)n1
InChIInChI=1S/C13H15F3N4OS/c1-8(2)12(3,7-17)20-10(21)6-22-11-18-5-4-9(19-11)13(14,15)16/h4-5,8H,6H2,1-3H3,(H,20,21)
InChIKeyWWIOVPZDBMEMKE-UHFFFAOYSA-N
MW332.35 g/mol
LogP2.64
Rot. Bonds5

About N-(2-cyano-3-methylbutan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-(2-cyano-3-methylbutan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 134026458) has the molecular formula C13H15F3N4OS and a molecular weight of 332.35 g/mol. Its IUPAC name is N-(2-cyano-3-methylbutan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-cyano-3-methylbutan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID134026458
Molecular FormulaC13H15F3N4OS
Molecular Weight332.35 g/mol
Exact Mass332.09
IUPAC NameN-(2-cyano-3-methylbutan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCC(C)C(C)(C#N)NC(=O)CSc1nccc(C(F)(F)F)n1
InChIInChI=1S/C13H15F3N4OS/c1-8(2)12(3,7-17)20-10(21)6-22-11-18-5-4-9(19-11)13(14,15)16/h4-5,8H,6H2,1-3H3,(H,20,21)
InChIKeyWWIOVPZDBMEMKE-UHFFFAOYSA-N
XLogP2.64
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 134026458) is N-(2-cyano-3-methylbutan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-cyano-3-methylbutan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2-cyano-3-methylbutan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is CC(C)C(C)(C#N)NC(=O)CSc1nccc(C(F)(F)F)n1.
What is the InChIKey of N-(2-cyano-3-methylbutan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is WWIOVPZDBMEMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4OS/c1-8(2)12(3,7-17)20-10(21)6-22-11-18-5-4-9(19-11)13(14,15)16/h4-5,8H,6H2,1-3H3,(H,20,21).
What are the key properties of N-(2-cyano-3-methylbutan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(2-cyano-3-methylbutan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 332.35 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-3-methylbutan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 134026458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).