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

C16H21FN4O2S — CID 66999289

IUPAC1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)urea
SMILESCC(C)COc1cc(F)ccc1NC(=O)Nc1nc(C(C)C)ns1
InChIInChI=1S/C16H21FN4O2S/c1-9(2)8-23-13-7-11(17)5-6-12(13)18-15(22)20-16-19-14(10(3)4)21-24-16/h5-7,9-10H,8H2,1-4H3,(H2,18,19,20,21,22)
InChIKeyKZUDSUUNJOUHOL-UHFFFAOYSA-N
MW352.44 g/mol
LogP4.48
Rot. Bonds6

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

1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)urea (PubChem CID 66999289) has the molecular formula C16H21FN4O2S and a molecular weight of 352.44 g/mol. Its IUPAC name is 1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)urea
PubChem CID66999289
Molecular FormulaC16H21FN4O2S
Molecular Weight352.44 g/mol
Exact Mass352.14
IUPAC Name1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)urea
SMILESCC(C)COc1cc(F)ccc1NC(=O)Nc1nc(C(C)C)ns1
InChIInChI=1S/C16H21FN4O2S/c1-9(2)8-23-13-7-11(17)5-6-12(13)18-15(22)20-16-19-14(10(3)4)21-24-16/h5-7,9-10H,8H2,1-4H3,(H2,18,19,20,21,22)
InChIKeyKZUDSUUNJOUHOL-UHFFFAOYSA-N
XLogP4.48
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 54.48
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-propan-2-yl-1,2,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)urea (CID 66999289) is 1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)urea is CC(C)COc1cc(F)ccc1NC(=O)Nc1nc(C(C)C)ns1.
What is the InChIKey of 1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)urea?
The InChIKey is KZUDSUUNJOUHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O2S/c1-9(2)8-23-13-7-11(17)5-6-12(13)18-15(22)20-16-19-14(10(3)4)21-24-16/h5-7,9-10H,8H2,1-4H3,(H2,18,19,20,21,22).
What are the key properties of 1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)urea?
1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)urea has a molecular weight of 352.44 g/mol, XLogP of 4.48, 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-propan-2-yl-1,2,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 66999289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).