1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-3-(2-thiophen-2-ylethyl)urea

C15H12F4N2O3S — CID 3572043

IUPAC1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-3-(2-thiophen-2-ylethyl)urea
SMILESO=C(NCCc1cccs1)Nc1ccc2c(c1)C(F)(F)OC(F)(F)O2
InChIInChI=1S/C15H12F4N2O3S/c16-14(17)11-8-9(3-4-12(11)23-15(18,19)24-14)21-13(22)20-6-5-10-2-1-7-25-10/h1-4,7-8H,5-6H2,(H2,20,21,22)
InChIKeyMEWNEGXKDRBMFV-UHFFFAOYSA-N
MW376.33 g/mol
LogP4.12
Rot. Bonds4

About 1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-3-(2-thiophen-2-ylethyl)urea

1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-3-(2-thiophen-2-ylethyl)urea (PubChem CID 3572043) has the molecular formula C15H12F4N2O3S and a molecular weight of 376.33 g/mol. Its IUPAC name is 1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-3-(2-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-3-(2-thiophen-2-ylethyl)urea
PubChem CID3572043
Molecular FormulaC15H12F4N2O3S
Molecular Weight376.33 g/mol
Exact Mass376.05
IUPAC Name1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-3-(2-thiophen-2-ylethyl)urea
SMILESO=C(NCCc1cccs1)Nc1ccc2c(c1)C(F)(F)OC(F)(F)O2
InChIInChI=1S/C15H12F4N2O3S/c16-14(17)11-8-9(3-4-12(11)23-15(18,19)24-14)21-13(22)20-6-5-10-2-1-7-25-10/h1-4,7-8H,5-6H2,(H2,20,21,22)
InChIKeyMEWNEGXKDRBMFV-UHFFFAOYSA-N
XLogP4.12
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-3-(2-thiophen-2-ylethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-3-(2-thiophen-2-ylethyl)urea?
The IUPAC name of 1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-3-(2-thiophen-2-ylethyl)urea (CID 3572043) is 1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-3-(2-thiophen-2-ylethyl)urea.
What is the SMILES notation for 1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-3-(2-thiophen-2-ylethyl)urea?
The canonical SMILES for 1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-3-(2-thiophen-2-ylethyl)urea is O=C(NCCc1cccs1)Nc1ccc2c(c1)C(F)(F)OC(F)(F)O2.
What is the InChIKey of 1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-3-(2-thiophen-2-ylethyl)urea?
The InChIKey is MEWNEGXKDRBMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N2O3S/c16-14(17)11-8-9(3-4-12(11)23-15(18,19)24-14)21-13(22)20-6-5-10-2-1-7-25-10/h1-4,7-8H,5-6H2,(H2,20,21,22).
What are the key properties of 1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-3-(2-thiophen-2-ylethyl)urea?
1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-3-(2-thiophen-2-ylethyl)urea has a molecular weight of 376.33 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-3-(2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 3572043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).