1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

C19H19FN4O2S — CID 66999176

IUPAC1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
SMILESCC(C)COc1cc(F)ccc1NC(=O)Nc1nc(-c2ccccc2)ns1
InChIInChI=1S/C19H19FN4O2S/c1-12(2)11-26-16-10-14(20)8-9-15(16)21-18(25)23-19-22-17(24-27-19)13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyZQQGOIUUDJEIJX-UHFFFAOYSA-N
MW386.45 g/mol
LogP5.02
Rot. Bonds6

About 1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea (PubChem CID 66999176) has the molecular formula C19H19FN4O2S and a molecular weight of 386.45 g/mol. Its IUPAC name is 1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
PubChem CID66999176
Molecular FormulaC19H19FN4O2S
Molecular Weight386.45 g/mol
Exact Mass386.12
IUPAC Name1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
SMILESCC(C)COc1cc(F)ccc1NC(=O)Nc1nc(-c2ccccc2)ns1
InChIInChI=1S/C19H19FN4O2S/c1-12(2)11-26-16-10-14(20)8-9-15(16)21-18(25)23-19-22-17(24-27-19)13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyZQQGOIUUDJEIJX-UHFFFAOYSA-N
XLogP5.02
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea (CID 66999176) is 1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea is CC(C)COc1cc(F)ccc1NC(=O)Nc1nc(-c2ccccc2)ns1.
What is the InChIKey of 1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea?
The InChIKey is ZQQGOIUUDJEIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2S/c1-12(2)11-26-16-10-14(20)8-9-15(16)21-18(25)23-19-22-17(24-27-19)13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H2,21,22,23,24,25).
What are the key properties of 1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea?
1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea has a molecular weight of 386.45 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 66999176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).