1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-thiophen-2-ylethyl)urea

C14H12ClF3N2OS — CID 3834642

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-thiophen-2-ylethyl)urea
SMILESO=C(NCCc1cccs1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H12ClF3N2OS/c15-12-4-3-9(8-11(12)14(16,17)18)20-13(21)19-6-5-10-2-1-7-22-10/h1-4,7-8H,5-6H2,(H2,19,20,21)
InChIKeyYXSDHMXUHQOKNC-UHFFFAOYSA-N
MW348.78 g/mol
LogP4.78
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-thiophen-2-ylethyl)urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-thiophen-2-ylethyl)urea (PubChem CID 3834642) has the molecular formula C14H12ClF3N2OS and a molecular weight of 348.78 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-thiophen-2-ylethyl)urea
PubChem CID3834642
Molecular FormulaC14H12ClF3N2OS
Molecular Weight348.78 g/mol
Exact Mass348.03
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-thiophen-2-ylethyl)urea
SMILESO=C(NCCc1cccs1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H12ClF3N2OS/c15-12-4-3-9(8-11(12)14(16,17)18)20-13(21)19-6-5-10-2-1-7-22-10/h1-4,7-8H,5-6H2,(H2,19,20,21)
InChIKeyYXSDHMXUHQOKNC-UHFFFAOYSA-N
XLogP4.78
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.78
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-thiophen-2-ylethyl)urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-thiophen-2-ylethyl)urea (CID 3834642) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-thiophen-2-ylethyl)urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-thiophen-2-ylethyl)urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-thiophen-2-ylethyl)urea is O=C(NCCc1cccs1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-thiophen-2-ylethyl)urea?
The InChIKey is YXSDHMXUHQOKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N2OS/c15-12-4-3-9(8-11(12)14(16,17)18)20-13(21)19-6-5-10-2-1-7-22-10/h1-4,7-8H,5-6H2,(H2,19,20,21).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-thiophen-2-ylethyl)urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-thiophen-2-ylethyl)urea has a molecular weight of 348.78 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 3834642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).