1-(4-fluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea

C16H22FN3O2S — CID 42960507

IUPAC1-(4-fluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
SMILESO=C(NCC1(N2CCOCC2)CCSC1)Nc1ccc(F)cc1
InChIInChI=1S/C16H22FN3O2S/c17-13-1-3-14(4-2-13)19-15(21)18-11-16(5-10-23-12-16)20-6-8-22-9-7-20/h1-4H,5-12H2,(H2,18,19,21)
InChIKeyYRYQODQAGCZAEB-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.16
Rot. Bonds4

About 1-(4-fluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea

1-(4-fluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea (PubChem CID 42960507) has the molecular formula C16H22FN3O2S and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
PubChem CID42960507
Molecular FormulaC16H22FN3O2S
Molecular Weight339.44 g/mol
Exact Mass339.14
IUPAC Name1-(4-fluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
SMILESO=C(NCC1(N2CCOCC2)CCSC1)Nc1ccc(F)cc1
InChIInChI=1S/C16H22FN3O2S/c17-13-1-3-14(4-2-13)19-15(21)18-11-16(5-10-23-12-16)20-6-8-22-9-7-20/h1-4H,5-12H2,(H2,18,19,21)
InChIKeyYRYQODQAGCZAEB-UHFFFAOYSA-N
XLogP2.16
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea (CID 42960507) is 1-(4-fluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea is O=C(NCC1(N2CCOCC2)CCSC1)Nc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea?
The InChIKey is YRYQODQAGCZAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O2S/c17-13-1-3-14(4-2-13)19-15(21)18-11-16(5-10-23-12-16)20-6-8-22-9-7-20/h1-4H,5-12H2,(H2,18,19,21).
What are the key properties of 1-(4-fluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea?
1-(4-fluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea has a molecular weight of 339.44 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea is sourced from PubChem (CID 42960507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).