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

C21H21F3N4OS2 — CID 1152414

IUPACN-[4-(diethylamino)phenyl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCCN(CC)c1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C21H21F3N4OS2/c1-3-28(4-2)15-9-7-14(8-10-15)25-19(29)13-31-20-26-16(17-6-5-11-30-17)12-18(27-20)21(22,23)24/h5-12H,3-4,13H2,1-2H3,(H,25,29)
InChIKeyWKRDKDBZSSJBDO-UHFFFAOYSA-N
MW466.55 g/mol
LogP5.80
Rot. Bonds8

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

N-[4-(diethylamino)phenyl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 1152414) has the molecular formula C21H21F3N4OS2 and a molecular weight of 466.55 g/mol. Its IUPAC name is N-[4-(diethylamino)phenyl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(diethylamino)phenyl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID1152414
Molecular FormulaC21H21F3N4OS2
Molecular Weight466.55 g/mol
Exact Mass466.11
IUPAC NameN-[4-(diethylamino)phenyl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCCN(CC)c1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C21H21F3N4OS2/c1-3-28(4-2)15-9-7-14(8-10-15)25-19(29)13-31-20-26-16(17-6-5-11-30-17)12-18(27-20)21(22,23)24/h5-12H,3-4,13H2,1-2H3,(H,25,29)
InChIKeyWKRDKDBZSSJBDO-UHFFFAOYSA-N
XLogP5.80
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.55
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)phenyl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-[4-(diethylamino)phenyl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 1152414) is N-[4-(diethylamino)phenyl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[4-(diethylamino)phenyl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[4-(diethylamino)phenyl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is CCN(CC)c1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1.
What is the InChIKey of N-[4-(diethylamino)phenyl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is WKRDKDBZSSJBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4OS2/c1-3-28(4-2)15-9-7-14(8-10-15)25-19(29)13-31-20-26-16(17-6-5-11-30-17)12-18(27-20)21(22,23)24/h5-12H,3-4,13H2,1-2H3,(H,25,29).
What are the key properties of N-[4-(diethylamino)phenyl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-[4-(diethylamino)phenyl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 466.55 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)phenyl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 1152414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).