1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxy-2-methylpropyl)urea

C16H21FN4O2S — CID 166568163

About 1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxy-2-methylpropyl)urea

1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxy-2-methylpropyl)urea (PubChem CID 166568163) has the molecular formula C16H21FN4O2S and a molecular weight of 352.44 g/mol. Its IUPAC name is 1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxy-2-methylpropyl)urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxy-2-methylpropyl)urea
• PubChem CID: 166568163
• Molecular Formula: C16H21FN4O2S
• Molecular Weight: 352.44 g/mol
• Exact Mass: 352.14
• IUPAC Name: 1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxy-2-methylpropyl)urea
• SMILES: CCN(CC(C)(C)O)C(=O)Nc1nnc(Cc2cccc(F)c2)s1
• InChI: InChI=1S/C16H21FN4O2S/c1-4-21(10-16(2,3)23)15(22)18-14-20-19-13(24-14)9-11-6-5-7-12(17)8-11/h5-8,23H,4,9-10H2,1-3H3,(H,18,20,22)
• InChIKey: FMDFPXRBMZSWRQ-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.44
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxy-2-methylpropyl)urea?

The IUPAC name of 1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxy-2-methylpropyl)urea (CID 166568163) is 1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxy-2-methylpropyl)urea.

What is the SMILES notation for 1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxy-2-methylpropyl)urea?

The canonical SMILES for 1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxy-2-methylpropyl)urea is CCN(CC(C)(C)O)C(=O)Nc1nnc(Cc2cccc(F)c2)s1.

What is the InChIKey of 1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxy-2-methylpropyl)urea?

The InChIKey is FMDFPXRBMZSWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O2S/c1-4-21(10-16(2,3)23)15(22)18-14-20-19-13(24-14)9-11-6-5-7-12(17)8-11/h5-8,23H,4,9-10H2,1-3H3,(H,18,20,22).

What are the key properties of 1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxy-2-methylpropyl)urea?

1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxy-2-methylpropyl)urea has a molecular weight of 352.44 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxy-2-methylpropyl)urea is sourced from PubChem (CID 166568163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).