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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Related Compounds

1-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111437801
N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-2-hydroxycyclopentane-1-carboxamide
CID 110015903
4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 107796191
2-[2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]phenyl]acetic acid
CID 62535184
N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-2-(methylamino)acetamide
CID 119795114
3-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]cyclohexane-1-carboxamide
CID 119795110
2-[[butyl(cyclopropyl)carbamoyl]amino]-5-fluorobenzoic acid
CID 61443329
1-(2-cyanoethyl)-1-cyclopropyl-3-(3-methylphenyl)urea
CID 54949101
2-[[cyclopropyl(ethyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61194866
7-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]heptanamide
CID 119795100
2-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]pentanamide;hydrochloride
CID 119330052
(3aS,6aR)-2-[[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122085155

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).