1-(4-ethoxyphenyl)-3-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea

C17H15FN4O2S — CID 1335419

IUPAC1-(4-ethoxyphenyl)-3-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCCOc1ccc(NC(=O)Nc2nnc(-c3cccc(F)c3)s2)cc1
InChIInChI=1S/C17H15FN4O2S/c1-2-24-14-8-6-13(7-9-14)19-16(23)20-17-22-21-15(25-17)11-4-3-5-12(18)10-11/h3-10H,2H2,1H3,(H2,19,20,22,23)
InChIKeyMPQLTASXCKKALD-UHFFFAOYSA-N
MW358.40 g/mol
LogP4.39
Rot. Bonds5

About 1-(4-ethoxyphenyl)-3-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea

1-(4-ethoxyphenyl)-3-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 1335419) has the molecular formula C17H15FN4O2S and a molecular weight of 358.40 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID1335419
Molecular FormulaC17H15FN4O2S
Molecular Weight358.40 g/mol
Exact Mass358.09
IUPAC Name1-(4-ethoxyphenyl)-3-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCCOc1ccc(NC(=O)Nc2nnc(-c3cccc(F)c3)s2)cc1
InChIInChI=1S/C17H15FN4O2S/c1-2-24-14-8-6-13(7-9-14)19-16(23)20-17-22-21-15(25-17)11-4-3-5-12(18)10-11/h3-10H,2H2,1H3,(H2,19,20,22,23)
InChIKeyMPQLTASXCKKALD-UHFFFAOYSA-N
XLogP4.39
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea (CID 1335419) is 1-(4-ethoxyphenyl)-3-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea is CCOc1ccc(NC(=O)Nc2nnc(-c3cccc(F)c3)s2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is MPQLTASXCKKALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O2S/c1-2-24-14-8-6-13(7-9-14)19-16(23)20-17-22-21-15(25-17)11-4-3-5-12(18)10-11/h3-10H,2H2,1H3,(H2,19,20,22,23).
What are the key properties of 1-(4-ethoxyphenyl)-3-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea?
1-(4-ethoxyphenyl)-3-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 358.40 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 1335419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).