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

C15H19FN4O2S — CID 166568177

IUPAC1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-2-hydroxypropyl]urea
SMILESCCN(C[C@H](C)O)C(=O)Nc1nnc(Cc2cccc(F)c2)s1
InChIInChI=1S/C15H19FN4O2S/c1-3-20(9-10(2)21)15(22)17-14-19-18-13(23-14)8-11-5-4-6-12(16)7-11/h4-7,10,21H,3,8-9H2,1-2H3,(H,17,19,22)/t10-/m0/s1
InChIKeyQAPZIXNVHGETCM-JTQLQIEISA-N
MW338.41 g/mol
LogP2.50
Rot. Bonds6

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

1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-2-hydroxypropyl]urea (PubChem CID 166568177) has the molecular formula C15H19FN4O2S and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-2-hydroxypropyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-2-hydroxypropyl]urea
PubChem CID166568177
Molecular FormulaC15H19FN4O2S
Molecular Weight338.41 g/mol
Exact Mass338.12
IUPAC Name1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-2-hydroxypropyl]urea
SMILESCCN(C[C@H](C)O)C(=O)Nc1nnc(Cc2cccc(F)c2)s1
InChIInChI=1S/C15H19FN4O2S/c1-3-20(9-10(2)21)15(22)17-14-19-18-13(23-14)8-11-5-4-6-12(16)7-11/h4-7,10,21H,3,8-9H2,1-2H3,(H,17,19,22)/t10-/m0/s1
InChIKeyQAPZIXNVHGETCM-JTQLQIEISA-N
XLogP2.50
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.50
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-[(2S)-2-hydroxypropyl]urea?
The IUPAC name of 1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-2-hydroxypropyl]urea (CID 166568177) is 1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-2-hydroxypropyl]urea.
What is the SMILES notation for 1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-2-hydroxypropyl]urea?
The canonical SMILES for 1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-2-hydroxypropyl]urea is CCN(C[C@H](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-[(2S)-2-hydroxypropyl]urea?
The InChIKey is QAPZIXNVHGETCM-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19FN4O2S/c1-3-20(9-10(2)21)15(22)17-14-19-18-13(23-14)8-11-5-4-6-12(16)7-11/h4-7,10,21H,3,8-9H2,1-2H3,(H,17,19,22)/t10-/m0/s1.
What are the key properties of 1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-2-hydroxypropyl]urea?
1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-2-hydroxypropyl]urea has a molecular weight of 338.41 g/mol, XLogP of 2.50, 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-[(2S)-2-hydroxypropyl]urea is sourced from PubChem (CID 166568177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).