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

C16H18F4N4O2S — CID 156738036

IUPAC1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)urea
SMILESCCN(CC(C)(O)C(F)(F)F)C(=O)Nc1nnc(Cc2cccc(F)c2)s1
InChIInChI=1S/C16H18F4N4O2S/c1-3-24(9-15(2,26)16(18,19)20)14(25)21-13-23-22-12(27-13)8-10-5-4-6-11(17)7-10/h4-7,26H,3,8-9H2,1-2H3,(H,21,23,25)
InChIKeyABKWLPLLXGXHJE-UHFFFAOYSA-N
MW406.41 g/mol
LogP3.44
Rot. Bonds6

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

1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)urea (PubChem CID 156738036) has the molecular formula C16H18F4N4O2S and a molecular weight of 406.41 g/mol. Its IUPAC name is 1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)urea.

Molecular Properties

Compound Name1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)urea
PubChem CID156738036
Molecular FormulaC16H18F4N4O2S
Molecular Weight406.41 g/mol
Exact Mass406.11
IUPAC Name1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)urea
SMILESCCN(CC(C)(O)C(F)(F)F)C(=O)Nc1nnc(Cc2cccc(F)c2)s1
InChIInChI=1S/C16H18F4N4O2S/c1-3-24(9-15(2,26)16(18,19)20)14(25)21-13-23-22-12(27-13)8-10-5-4-6-11(17)7-10/h4-7,26H,3,8-9H2,1-2H3,(H,21,23,25)
InChIKeyABKWLPLLXGXHJE-UHFFFAOYSA-N
XLogP3.44
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)urea?
The IUPAC name of 1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)urea (CID 156738036) is 1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(3,3,3-trifluoro-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-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)urea?
The canonical SMILES for 1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)urea is CCN(CC(C)(O)C(F)(F)F)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-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)urea?
The InChIKey is ABKWLPLLXGXHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F4N4O2S/c1-3-24(9-15(2,26)16(18,19)20)14(25)21-13-23-22-12(27-13)8-10-5-4-6-11(17)7-10/h4-7,26H,3,8-9H2,1-2H3,(H,21,23,25).
What are the key properties of 1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)urea?
1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)urea has a molecular weight of 406.41 g/mol, XLogP of 3.44, 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-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)urea is sourced from PubChem (CID 156738036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).