N-(2-tert-butylphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C21H20F3N3OS2 — CID 1152412

IUPACN-(2-tert-butylphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCC(C)(C)c1ccccc1NC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C21H20F3N3OS2/c1-20(2,3)13-7-4-5-8-14(13)25-18(28)12-30-19-26-15(16-9-6-10-29-16)11-17(27-19)21(22,23)24/h4-11H,12H2,1-3H3,(H,25,28)
InChIKeyCLLQYRPRELYSCE-UHFFFAOYSA-N
MW451.54 g/mol
LogP6.25
Rot. Bonds5

About N-(2-tert-butylphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-(2-tert-butylphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 1152412) has the molecular formula C21H20F3N3OS2 and a molecular weight of 451.54 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-tert-butylphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID1152412
Molecular FormulaC21H20F3N3OS2
Molecular Weight451.54 g/mol
Exact Mass451.10
IUPAC NameN-(2-tert-butylphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCC(C)(C)c1ccccc1NC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C21H20F3N3OS2/c1-20(2,3)13-7-4-5-8-14(13)25-18(28)12-30-19-26-15(16-9-6-10-29-16)11-17(27-19)21(22,23)24/h4-11H,12H2,1-3H3,(H,25,28)
InChIKeyCLLQYRPRELYSCE-UHFFFAOYSA-N
XLogP6.25
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.54
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 851325
N-Benzyl-2-(4-thiophen-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 993268
2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 993301
N-(3-Cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-phenyl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 1140856
2-(4-Phenyl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-thiophen-2-ylmethyl-acetamide
CID 1140873
N-(tert-butyl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]ace tamide
CID 1146213
N-Isobutyl-2-(4-thiophen-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 1152385
N-(2,6-dimethylphenyl)-2-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamide
CID 1152424
2-(4-Amino-6,6-dimethyl-5,8-dihydro-6H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-ylsulfanyl)-N-o-tolyl-acetamide
CID 1970419
N-(3-Cyano-4-ethyl-5-methyl-thiophen-2-yl)-2-(4-trifluoromethyl-5,6-dihydro-benzo[h]quinazolin-2-ylsulfanyl)-acetamide
CID 3143956
N-(3-Cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-phenyl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-propionamide
CID 3145569
N-sec-Butyl-2-(4-thiophen-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 3145753

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2-tert-butylphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 1152412) is N-(2-tert-butylphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-tert-butylphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2-tert-butylphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is CC(C)(C)c1ccccc1NC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1.
What is the InChIKey of N-(2-tert-butylphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is CLLQYRPRELYSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3OS2/c1-20(2,3)13-7-4-5-8-14(13)25-18(28)12-30-19-26-15(16-9-6-10-29-16)11-17(27-19)21(22,23)24/h4-11H,12H2,1-3H3,(H,25,28).
What are the key properties of N-(2-tert-butylphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(2-tert-butylphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 451.54 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 1152412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).