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

C13H12F3N5OS — CID 134026459

IUPACN,N-bis(2-cyanoethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESN#CCCN(CCC#N)C(=O)CSc1nccc(C(F)(F)F)n1
InChIInChI=1S/C13H12F3N5OS/c14-13(15,16)10-3-6-19-12(20-10)23-9-11(22)21(7-1-4-17)8-2-5-18/h3,6H,1-2,7-9H2
InChIKeyRGKAUCPGLLTHNC-UHFFFAOYSA-N
MW343.33 g/mol
LogP2.24
Rot. Bonds7

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

N,N-bis(2-cyanoethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 134026459) has the molecular formula C13H12F3N5OS and a molecular weight of 343.33 g/mol. Its IUPAC name is N,N-bis(2-cyanoethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN,N-bis(2-cyanoethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID134026459
Molecular FormulaC13H12F3N5OS
Molecular Weight343.33 g/mol
Exact Mass343.07
IUPAC NameN,N-bis(2-cyanoethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESN#CCCN(CCC#N)C(=O)CSc1nccc(C(F)(F)F)n1
InChIInChI=1S/C13H12F3N5OS/c14-13(15,16)10-3-6-19-12(20-10)23-9-11(22)21(7-1-4-17)8-2-5-18/h3,6H,1-2,7-9H2
InChIKeyRGKAUCPGLLTHNC-UHFFFAOYSA-N
XLogP2.24
TPSA93.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-cyanoethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N,N-bis(2-cyanoethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 134026459) is N,N-bis(2-cyanoethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N,N-bis(2-cyanoethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N,N-bis(2-cyanoethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is N#CCCN(CCC#N)C(=O)CSc1nccc(C(F)(F)F)n1.
What is the InChIKey of N,N-bis(2-cyanoethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is RGKAUCPGLLTHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5OS/c14-13(15,16)10-3-6-19-12(20-10)23-9-11(22)21(7-1-4-17)8-2-5-18/h3,6H,1-2,7-9H2.
What are the key properties of N,N-bis(2-cyanoethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N,N-bis(2-cyanoethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 343.33 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-cyanoethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 134026459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).