1-ethyl-1,3-dimethyl-3-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]urea

C13H15F5N2OS — CID 87737280

IUPAC1-ethyl-1,3-dimethyl-3-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]urea
SMILESCCN(C)C(=O)N(C)c1ccc(SC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C13H15F5N2OS/c1-4-19(2)11(21)20(3)9-5-7-10(8-6-9)22-13(17,18)12(14,15)16/h5-8H,4H2,1-3H3
InChIKeyKLVJMJHWPCHGRI-UHFFFAOYSA-N
MW342.33 g/mol
LogP4.44
Rot. Bonds4

About 1-ethyl-1,3-dimethyl-3-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]urea

1-ethyl-1,3-dimethyl-3-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]urea (PubChem CID 87737280) has the molecular formula C13H15F5N2OS and a molecular weight of 342.33 g/mol. Its IUPAC name is 1-ethyl-1,3-dimethyl-3-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-ethyl-1,3-dimethyl-3-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]urea
PubChem CID87737280
Molecular FormulaC13H15F5N2OS
Molecular Weight342.33 g/mol
Exact Mass342.08
IUPAC Name1-ethyl-1,3-dimethyl-3-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]urea
SMILESCCN(C)C(=O)N(C)c1ccc(SC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C13H15F5N2OS/c1-4-19(2)11(21)20(3)9-5-7-10(8-6-9)22-13(17,18)12(14,15)16/h5-8H,4H2,1-3H3
InChIKeyKLVJMJHWPCHGRI-UHFFFAOYSA-N
XLogP4.44
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1,3-dimethyl-3-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]urea?
The IUPAC name of 1-ethyl-1,3-dimethyl-3-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]urea (CID 87737280) is 1-ethyl-1,3-dimethyl-3-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-ethyl-1,3-dimethyl-3-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-ethyl-1,3-dimethyl-3-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]urea is CCN(C)C(=O)N(C)c1ccc(SC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 1-ethyl-1,3-dimethyl-3-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]urea?
The InChIKey is KLVJMJHWPCHGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F5N2OS/c1-4-19(2)11(21)20(3)9-5-7-10(8-6-9)22-13(17,18)12(14,15)16/h5-8H,4H2,1-3H3.
What are the key properties of 1-ethyl-1,3-dimethyl-3-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]urea?
1-ethyl-1,3-dimethyl-3-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]urea has a molecular weight of 342.33 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1,3-dimethyl-3-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]urea is sourced from PubChem (CID 87737280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).