3-[3-(2-fluorophenoxy)-1,2,4-thiadiazol-5-yl]-1-(3-fluorophenyl)-1-methylurea

C16H12F2N4O2S — CID 177198360

IUPAC3-[3-(2-fluorophenoxy)-1,2,4-thiadiazol-5-yl]-1-(3-fluorophenyl)-1-methylurea
SMILESCN(C(=O)Nc1nc(Oc2ccccc2F)ns1)c1cccc(F)c1
InChIInChI=1S/C16H12F2N4O2S/c1-22(11-6-4-5-10(17)9-11)16(23)20-15-19-14(21-25-15)24-13-8-3-2-7-12(13)18/h2-9H,1H3,(H,19,20,21,23)
InChIKeyCECGXIYYTKVFSB-UHFFFAOYSA-N
MW362.36 g/mol
LogP4.28
Rot. Bonds4

About 3-[3-(2-fluorophenoxy)-1,2,4-thiadiazol-5-yl]-1-(3-fluorophenyl)-1-methylurea

3-[3-(2-fluorophenoxy)-1,2,4-thiadiazol-5-yl]-1-(3-fluorophenyl)-1-methylurea (PubChem CID 177198360) has the molecular formula C16H12F2N4O2S and a molecular weight of 362.36 g/mol. Its IUPAC name is 3-[3-(2-fluorophenoxy)-1,2,4-thiadiazol-5-yl]-1-(3-fluorophenyl)-1-methylurea.

Molecular Properties

Compound Name3-[3-(2-fluorophenoxy)-1,2,4-thiadiazol-5-yl]-1-(3-fluorophenyl)-1-methylurea
PubChem CID177198360
Molecular FormulaC16H12F2N4O2S
Molecular Weight362.36 g/mol
Exact Mass362.06
IUPAC Name3-[3-(2-fluorophenoxy)-1,2,4-thiadiazol-5-yl]-1-(3-fluorophenyl)-1-methylurea
SMILESCN(C(=O)Nc1nc(Oc2ccccc2F)ns1)c1cccc(F)c1
InChIInChI=1S/C16H12F2N4O2S/c1-22(11-6-4-5-10(17)9-11)16(23)20-15-19-14(21-25-15)24-13-8-3-2-7-12(13)18/h2-9H,1H3,(H,19,20,21,23)
InChIKeyCECGXIYYTKVFSB-UHFFFAOYSA-N
XLogP4.28
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-fluorophenoxy)-1,2,4-thiadiazol-5-yl]-1-(3-fluorophenyl)-1-methylurea?
The IUPAC name of 3-[3-(2-fluorophenoxy)-1,2,4-thiadiazol-5-yl]-1-(3-fluorophenyl)-1-methylurea (CID 177198360) is 3-[3-(2-fluorophenoxy)-1,2,4-thiadiazol-5-yl]-1-(3-fluorophenyl)-1-methylurea.
What is the SMILES notation for 3-[3-(2-fluorophenoxy)-1,2,4-thiadiazol-5-yl]-1-(3-fluorophenyl)-1-methylurea?
The canonical SMILES for 3-[3-(2-fluorophenoxy)-1,2,4-thiadiazol-5-yl]-1-(3-fluorophenyl)-1-methylurea is CN(C(=O)Nc1nc(Oc2ccccc2F)ns1)c1cccc(F)c1.
What is the InChIKey of 3-[3-(2-fluorophenoxy)-1,2,4-thiadiazol-5-yl]-1-(3-fluorophenyl)-1-methylurea?
The InChIKey is CECGXIYYTKVFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4O2S/c1-22(11-6-4-5-10(17)9-11)16(23)20-15-19-14(21-25-15)24-13-8-3-2-7-12(13)18/h2-9H,1H3,(H,19,20,21,23).
What are the key properties of 3-[3-(2-fluorophenoxy)-1,2,4-thiadiazol-5-yl]-1-(3-fluorophenyl)-1-methylurea?
3-[3-(2-fluorophenoxy)-1,2,4-thiadiazol-5-yl]-1-(3-fluorophenyl)-1-methylurea has a molecular weight of 362.36 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-fluorophenoxy)-1,2,4-thiadiazol-5-yl]-1-(3-fluorophenyl)-1-methylurea is sourced from PubChem (CID 177198360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).