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

C11H12F3N3O3S2 — CID 18158519

IUPACN-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nccc(C(F)(F)F)n1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H12F3N3O3S2/c12-11(13,14)8-1-3-15-10(17-8)21-5-9(18)16-7-2-4-22(19,20)6-7/h1,3,7H,2,4-6H2,(H,16,18)
InChIKeyAXFHRNFOYLVTJB-UHFFFAOYSA-N
MW355.36 g/mol
LogP0.89
Rot. Bonds4

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

N-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 18158519) has the molecular formula C11H12F3N3O3S2 and a molecular weight of 355.36 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID18158519
Molecular FormulaC11H12F3N3O3S2
Molecular Weight355.36 g/mol
Exact Mass355.03
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nccc(C(F)(F)F)n1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H12F3N3O3S2/c12-11(13,14)8-1-3-15-10(17-8)21-5-9(18)16-7-2-4-22(19,20)6-7/h1,3,7H,2,4-6H2,(H,16,18)
InChIKeyAXFHRNFOYLVTJB-UHFFFAOYSA-N
XLogP0.89
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 18158519) is N-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is O=C(CSc1nccc(C(F)(F)F)n1)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is AXFHRNFOYLVTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3S2/c12-11(13,14)8-1-3-15-10(17-8)21-5-9(18)16-7-2-4-22(19,20)6-7/h1,3,7H,2,4-6H2,(H,16,18).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 355.36 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 18158519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).