N-methyl-N-phenyl-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C18H14F3N3OS2 — CID 1152396

IUPACN-methyl-N-phenyl-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCN(C(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)c1ccccc1
InChIInChI=1S/C18H14F3N3OS2/c1-24(12-6-3-2-4-7-12)16(25)11-27-17-22-13(14-8-5-9-26-14)10-15(23-17)18(19,20)21/h2-10H,11H2,1H3
InChIKeySIOKGAMKGDVONJ-UHFFFAOYSA-N
MW409.46 g/mol
LogP4.98
Rot. Bonds5

About N-methyl-N-phenyl-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-methyl-N-phenyl-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 1152396) has the molecular formula C18H14F3N3OS2 and a molecular weight of 409.46 g/mol. Its IUPAC name is N-methyl-N-phenyl-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-methyl-N-phenyl-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID1152396
Molecular FormulaC18H14F3N3OS2
Molecular Weight409.46 g/mol
Exact Mass409.05
IUPAC NameN-methyl-N-phenyl-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCN(C(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)c1ccccc1
InChIInChI=1S/C18H14F3N3OS2/c1-24(12-6-3-2-4-7-12)16(25)11-27-17-22-13(14-8-5-9-26-14)10-15(23-17)18(19,20)21/h2-10H,11H2,1H3
InChIKeySIOKGAMKGDVONJ-UHFFFAOYSA-N
XLogP4.98
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-phenyl-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-methyl-N-phenyl-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 1152396) is N-methyl-N-phenyl-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-methyl-N-phenyl-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-methyl-N-phenyl-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is CN(C(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)c1ccccc1.
What is the InChIKey of N-methyl-N-phenyl-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is SIOKGAMKGDVONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3OS2/c1-24(12-6-3-2-4-7-12)16(25)11-27-17-22-13(14-8-5-9-26-14)10-15(23-17)18(19,20)21/h2-10H,11H2,1H3.
What are the key properties of N-methyl-N-phenyl-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-methyl-N-phenyl-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 409.46 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-phenyl-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 1152396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).