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

C16H13F3N4OS — CID 55520984

IUPACN-(2-cyanoethyl)-N-phenyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESN#CCCN(C(=O)CSc1nccc(C(F)(F)F)n1)c1ccccc1
InChIInChI=1S/C16H13F3N4OS/c17-16(18,19)13-7-9-21-15(22-13)25-11-14(24)23(10-4-8-20)12-5-2-1-3-6-12/h1-3,5-7,9H,4,10-11H2
InChIKeyRELTTWVYKHACBE-UHFFFAOYSA-N
MW366.37 g/mol
LogP3.53
Rot. Bonds6

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

N-(2-cyanoethyl)-N-phenyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 55520984) has the molecular formula C16H13F3N4OS and a molecular weight of 366.37 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-phenyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-phenyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID55520984
Molecular FormulaC16H13F3N4OS
Molecular Weight366.37 g/mol
Exact Mass366.08
IUPAC NameN-(2-cyanoethyl)-N-phenyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESN#CCCN(C(=O)CSc1nccc(C(F)(F)F)n1)c1ccccc1
InChIInChI=1S/C16H13F3N4OS/c17-16(18,19)13-7-9-21-15(22-13)25-11-14(24)23(10-4-8-20)12-5-2-1-3-6-12/h1-3,5-7,9H,4,10-11H2
InChIKeyRELTTWVYKHACBE-UHFFFAOYSA-N
XLogP3.53
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-bis(2-cyanoethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 134026459
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16587159
N-(2-cyanoethyl)-2-(2-methylquinazolin-4-yl)sulfanyl-N-phenylacetamide
CID 84601919
N-(2-cyanoethyl)-2-(4-methylquinolin-2-yl)sulfanyl-N-phenylacetamide
CID 2116332
N,N-dicyclohexyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 55521467
N-(2-cyanoethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2469179
N-(2-cyanoethyl)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-phenylacetamide
CID 7246599
N-(2-cyanoethyl)-2-[2-(furan-2-yl)quinazolin-4-yl]sulfanyl-N-phenylacetamide
CID 46687618
N-(2-cyanoethyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-phenylacetamide
CID 2679989
2-chloro-N-(2-cyanoethyl)-N-phenylacetamide
CID 2404872
N-(2-cyanoethyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 7376793
N-(2-cyanoethyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 78761794

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-phenyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2-cyanoethyl)-N-phenyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 55520984) is N-(2-cyanoethyl)-N-phenyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-phenyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-phenyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is N#CCCN(C(=O)CSc1nccc(C(F)(F)F)n1)c1ccccc1.
What is the InChIKey of N-(2-cyanoethyl)-N-phenyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is RELTTWVYKHACBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4OS/c17-16(18,19)13-7-9-21-15(22-13)25-11-14(24)23(10-4-8-20)12-5-2-1-3-6-12/h1-3,5-7,9H,4,10-11H2.
What are the key properties of N-(2-cyanoethyl)-N-phenyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(2-cyanoethyl)-N-phenyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 366.37 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-phenyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 55520984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).