1-(3,4-difluorophenyl)-3-(2-thiophen-2-ylethyl)urea

C13H12F2N2OS — CID 3772894

IUPAC1-(3,4-difluorophenyl)-3-(2-thiophen-2-ylethyl)urea
SMILESO=C(NCCc1cccs1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C13H12F2N2OS/c14-11-4-3-9(8-12(11)15)17-13(18)16-6-5-10-2-1-7-19-10/h1-4,7-8H,5-6H2,(H2,16,17,18)
InChIKeyXEFYRQTWAVDDOE-UHFFFAOYSA-N
MW282.32 g/mol
LogP3.39
Rot. Bonds4

About 1-(3,4-difluorophenyl)-3-(2-thiophen-2-ylethyl)urea

1-(3,4-difluorophenyl)-3-(2-thiophen-2-ylethyl)urea (PubChem CID 3772894) has the molecular formula C13H12F2N2OS and a molecular weight of 282.32 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-(2-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-(2-thiophen-2-ylethyl)urea
PubChem CID3772894
Molecular FormulaC13H12F2N2OS
Molecular Weight282.32 g/mol
Exact Mass282.06
IUPAC Name1-(3,4-difluorophenyl)-3-(2-thiophen-2-ylethyl)urea
SMILESO=C(NCCc1cccs1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C13H12F2N2OS/c14-11-4-3-9(8-12(11)15)17-13(18)16-6-5-10-2-1-7-19-10/h1-4,7-8H,5-6H2,(H2,16,17,18)
InChIKeyXEFYRQTWAVDDOE-UHFFFAOYSA-N
XLogP3.39
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-(2-thiophen-2-ylethyl)urea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-(2-thiophen-2-ylethyl)urea (CID 3772894) is 1-(3,4-difluorophenyl)-3-(2-thiophen-2-ylethyl)urea.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-(2-thiophen-2-ylethyl)urea?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-(2-thiophen-2-ylethyl)urea is O=C(NCCc1cccs1)Nc1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-(2-thiophen-2-ylethyl)urea?
The InChIKey is XEFYRQTWAVDDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2OS/c14-11-4-3-9(8-12(11)15)17-13(18)16-6-5-10-2-1-7-19-10/h1-4,7-8H,5-6H2,(H2,16,17,18).
What are the key properties of 1-(3,4-difluorophenyl)-3-(2-thiophen-2-ylethyl)urea?
1-(3,4-difluorophenyl)-3-(2-thiophen-2-ylethyl)urea has a molecular weight of 282.32 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-(2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 3772894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).