N-(2-cyanoethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C10H9F3N4OS — CID 18158547

IUPACN-(2-cyanoethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESN#CCCNC(=O)CSc1nccc(C(F)(F)F)n1
InChIInChI=1S/C10H9F3N4OS/c11-10(12,13)7-2-5-16-9(17-7)19-6-8(18)15-4-1-3-14/h2,5H,1,4,6H2,(H,15,18)
InChIKeyYNKPPVWDKWNNAO-UHFFFAOYSA-N
MW290.27 g/mol
LogP1.62
Rot. Bonds5

About N-(2-cyanoethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-(2-cyanoethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 18158547) has the molecular formula C10H9F3N4OS and a molecular weight of 290.27 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID18158547
Molecular FormulaC10H9F3N4OS
Molecular Weight290.27 g/mol
Exact Mass290.04
IUPAC NameN-(2-cyanoethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESN#CCCNC(=O)CSc1nccc(C(F)(F)F)n1
InChIInChI=1S/C10H9F3N4OS/c11-10(12,13)7-2-5-16-9(17-7)19-6-8(18)15-4-1-3-14/h2,5H,1,4,6H2,(H,15,18)
InChIKeyYNKPPVWDKWNNAO-UHFFFAOYSA-N
XLogP1.62
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 18158547) is N-(2-cyanoethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is N#CCCNC(=O)CSc1nccc(C(F)(F)F)n1.
What is the InChIKey of N-(2-cyanoethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is YNKPPVWDKWNNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4OS/c11-10(12,13)7-2-5-16-9(17-7)19-6-8(18)15-4-1-3-14/h2,5H,1,4,6H2,(H,15,18).
What are the key properties of N-(2-cyanoethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(2-cyanoethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 290.27 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 18158547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).