N-(2,6-dimethylphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C19H16F3N3OS2 — CID 1152424

IUPACN-(2,6-dimethylphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCc1cccc(C)c1NC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C19H16F3N3OS2/c1-11-5-3-6-12(2)17(11)25-16(26)10-28-18-23-13(14-7-4-8-27-14)9-15(24-18)19(20,21)22/h3-9H,10H2,1-2H3,(H,25,26)
InChIKeyKPPGHCPQQUDALK-UHFFFAOYSA-N
MW423.49 g/mol
LogP5.57
Rot. Bonds5

About N-(2,6-dimethylphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-(2,6-dimethylphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 1152424) has the molecular formula C19H16F3N3OS2 and a molecular weight of 423.49 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID1152424
Molecular FormulaC19H16F3N3OS2
Molecular Weight423.49 g/mol
Exact Mass423.07
IUPAC NameN-(2,6-dimethylphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCc1cccc(C)c1NC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C19H16F3N3OS2/c1-11-5-3-6-12(2)17(11)25-16(26)10-28-18-23-13(14-7-4-8-27-14)9-15(24-18)19(20,21)22/h3-9H,10H2,1-2H3,(H,25,26)
InChIKeyKPPGHCPQQUDALK-UHFFFAOYSA-N
XLogP5.57
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.49
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 1152424) is N-(2,6-dimethylphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is Cc1cccc(C)c1NC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is KPPGHCPQQUDALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3OS2/c1-11-5-3-6-12(2)17(11)25-16(26)10-28-18-23-13(14-7-4-8-27-14)9-15(24-18)19(20,21)22/h3-9H,10H2,1-2H3,(H,25,26).
What are the key properties of N-(2,6-dimethylphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(2,6-dimethylphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 423.49 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 1152424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).