1-(2-fluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea

C16H22FN3O2S — CID 47030793

IUPAC1-(2-fluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
SMILESO=C(NCC1(N2CCOCC2)CCSC1)Nc1ccccc1F
InChIInChI=1S/C16H22FN3O2S/c17-13-3-1-2-4-14(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)
InChIKeyVBFNHDJLLYOVPL-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.16
Rot. Bonds4

About 1-(2-fluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea

1-(2-fluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea (PubChem CID 47030793) has the molecular formula C16H22FN3O2S and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
PubChem CID47030793
Molecular FormulaC16H22FN3O2S
Molecular Weight339.44 g/mol
Exact Mass339.14
IUPAC Name1-(2-fluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
SMILESO=C(NCC1(N2CCOCC2)CCSC1)Nc1ccccc1F
InChIInChI=1S/C16H22FN3O2S/c17-13-3-1-2-4-14(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)
InChIKeyVBFNHDJLLYOVPL-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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Related Compounds

1-(4-Fluorophenyl)-3-(2-morpholin-4-ylethyl)urea
CID 1086740
1-(1-Morpholino-1-(thiophen-2-yl)propan-2-yl)-3-phenylurea
CID 5310292
1-(3-Morpholin-4-ylpropyl)-3-phenyl-1-(thiophen-2-ylmethyl)urea
CID 4247300
N-[2-(4-morpholinyl)ethyl]-N'-phenylurea
CID 2166263
Urea, N-(3-ethoxy-2-(4-morpholinyl)propyl)-N'-(4-fluorophenyl)-
CID 3070391
1-(2-Fluorophenyl)-3-(2-morpholin-4-ylethyl)urea
CID 2242087
N-(2,4-difluorophenyl)-2-((1-(2-morpholinoethyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)acetamide
CID 16032756
1-(3-Fluorophenyl)-3-(3-methyl-2-morpholinobutyl)urea
CID 16842400
1-(3-Methylphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
CID 42960505
1-(4-Fluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
CID 42960507
1-(4-Fluorophenyl)-3-(2-morpholino-2-(thiophen-3-yl)ethyl)urea
CID 44025357
N-ethyl-4-(4-fluorophenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 46113086

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea?
The IUPAC name of 1-(2-fluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea (CID 47030793) is 1-(2-fluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea is O=C(NCC1(N2CCOCC2)CCSC1)Nc1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea?
The InChIKey is VBFNHDJLLYOVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O2S/c17-13-3-1-2-4-14(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-(2-fluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea?
1-(2-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-(2-fluorophenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea is sourced from PubChem (CID 47030793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).