1-(2-cyanoethyl)-1-cyclopropyl-3-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]urea

C15H16F3N3OS — CID 71992086

IUPAC1-(2-cyanoethyl)-1-cyclopropyl-3-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]urea
SMILESN#CCCN(C(=O)Nc1cc(F)ccc1SCC(F)F)C1CC1
InChIInChI=1S/C15H16F3N3OS/c16-10-2-5-13(23-9-14(17)18)12(8-10)20-15(22)21(7-1-6-19)11-3-4-11/h2,5,8,11,14H,1,3-4,7,9H2,(H,20,22)
InChIKeyNIUBIMLPXPOEDI-UHFFFAOYSA-N
MW343.37 g/mol
LogP4.09
Rot. Bonds7

About 1-(2-cyanoethyl)-1-cyclopropyl-3-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]urea

1-(2-cyanoethyl)-1-cyclopropyl-3-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]urea (PubChem CID 71992086) has the molecular formula C15H16F3N3OS and a molecular weight of 343.37 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-1-cyclopropyl-3-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]urea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-1-cyclopropyl-3-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]urea
PubChem CID71992086
Molecular FormulaC15H16F3N3OS
Molecular Weight343.37 g/mol
Exact Mass343.10
IUPAC Name1-(2-cyanoethyl)-1-cyclopropyl-3-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]urea
SMILESN#CCCN(C(=O)Nc1cc(F)ccc1SCC(F)F)C1CC1
InChIInChI=1S/C15H16F3N3OS/c16-10-2-5-13(23-9-14(17)18)12(8-10)20-15(22)21(7-1-6-19)11-3-4-11/h2,5,8,11,14H,1,3-4,7,9H2,(H,20,22)
InChIKeyNIUBIMLPXPOEDI-UHFFFAOYSA-N
XLogP4.09
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-1-cyclopropyl-3-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]urea?
The IUPAC name of 1-(2-cyanoethyl)-1-cyclopropyl-3-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]urea (CID 71992086) is 1-(2-cyanoethyl)-1-cyclopropyl-3-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]urea.
What is the SMILES notation for 1-(2-cyanoethyl)-1-cyclopropyl-3-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]urea?
The canonical SMILES for 1-(2-cyanoethyl)-1-cyclopropyl-3-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]urea is N#CCCN(C(=O)Nc1cc(F)ccc1SCC(F)F)C1CC1.
What is the InChIKey of 1-(2-cyanoethyl)-1-cyclopropyl-3-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]urea?
The InChIKey is NIUBIMLPXPOEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3OS/c16-10-2-5-13(23-9-14(17)18)12(8-10)20-15(22)21(7-1-6-19)11-3-4-11/h2,5,8,11,14H,1,3-4,7,9H2,(H,20,22).
What are the key properties of 1-(2-cyanoethyl)-1-cyclopropyl-3-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]urea?
1-(2-cyanoethyl)-1-cyclopropyl-3-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]urea has a molecular weight of 343.37 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-1-cyclopropyl-3-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]urea is sourced from PubChem (CID 71992086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).