N-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C14H10F3N3O3S — CID 18158483

IUPACN-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nccc(C(F)(F)F)n1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H10F3N3O3S/c15-14(16,17)11-3-4-18-13(20-11)24-6-12(21)19-8-1-2-9-10(5-8)23-7-22-9/h1-5H,6-7H2,(H,19,21)
InChIKeyVLGHVOAEXVJECV-UHFFFAOYSA-N
MW357.31 g/mol
LogP2.95
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 18158483) has the molecular formula C14H10F3N3O3S and a molecular weight of 357.31 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID18158483
Molecular FormulaC14H10F3N3O3S
Molecular Weight357.31 g/mol
Exact Mass357.04
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nccc(C(F)(F)F)n1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H10F3N3O3S/c15-14(16,17)11-3-4-18-13(20-11)24-6-12(21)19-8-1-2-9-10(5-8)23-7-22-9/h1-5H,6-7H2,(H,19,21)
InChIKeyVLGHVOAEXVJECV-UHFFFAOYSA-N
XLogP2.95
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 18158483) is N-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is O=C(CSc1nccc(C(F)(F)F)n1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is VLGHVOAEXVJECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O3S/c15-14(16,17)11-3-4-18-13(20-11)24-6-12(21)19-8-1-2-9-10(5-8)23-7-22-9/h1-5H,6-7H2,(H,19,21).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 357.31 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 18158483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).