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

C12H16F3N3OS — CID 46518668

IUPACN-(3-methylbutan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCC(C)C(C)NC(=O)CSc1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N3OS/c1-7(2)8(3)17-10(19)6-20-11-16-5-4-9(18-11)12(13,14)15/h4-5,7-8H,6H2,1-3H3,(H,17,19)
InChIKeyNQBDYIDYQSUDBJ-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.75
Rot. Bonds5

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

N-(3-methylbutan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 46518668) has the molecular formula C12H16F3N3OS and a molecular weight of 307.34 g/mol. Its IUPAC name is N-(3-methylbutan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-methylbutan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID46518668
Molecular FormulaC12H16F3N3OS
Molecular Weight307.34 g/mol
Exact Mass307.10
IUPAC NameN-(3-methylbutan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCC(C)C(C)NC(=O)CSc1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N3OS/c1-7(2)8(3)17-10(19)6-20-11-16-5-4-9(18-11)12(13,14)15/h4-5,7-8H,6H2,1-3H3,(H,17,19)
InChIKeyNQBDYIDYQSUDBJ-UHFFFAOYSA-N
XLogP2.75
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-methylbutan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 46518668) is N-(3-methylbutan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-methylbutan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-methylbutan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is CC(C)C(C)NC(=O)CSc1nccc(C(F)(F)F)n1.
What is the InChIKey of N-(3-methylbutan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is NQBDYIDYQSUDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3OS/c1-7(2)8(3)17-10(19)6-20-11-16-5-4-9(18-11)12(13,14)15/h4-5,7-8H,6H2,1-3H3,(H,17,19).
What are the key properties of N-(3-methylbutan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(3-methylbutan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 307.34 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 46518668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).