1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(2-fluorophenoxy)ethyl]urea

C15H21FN2O4S — CID 112970206

IUPAC1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(2-fluorophenoxy)ethyl]urea
SMILESCCN(C(=O)NCCOc1ccccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21FN2O4S/c1-2-18(12-7-10-23(20,21)11-12)15(19)17-8-9-22-14-6-4-3-5-13(14)16/h3-6,12H,2,7-11H2,1H3,(H,17,19)
InChIKeyHJLAXMPJCWMALJ-UHFFFAOYSA-N
MW344.41 g/mol
LogP1.42
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(2-fluorophenoxy)ethyl]urea

1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(2-fluorophenoxy)ethyl]urea (PubChem CID 112970206) has the molecular formula C15H21FN2O4S and a molecular weight of 344.41 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(2-fluorophenoxy)ethyl]urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(2-fluorophenoxy)ethyl]urea
PubChem CID112970206
Molecular FormulaC15H21FN2O4S
Molecular Weight344.41 g/mol
Exact Mass344.12
IUPAC Name1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(2-fluorophenoxy)ethyl]urea
SMILESCCN(C(=O)NCCOc1ccccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21FN2O4S/c1-2-18(12-7-10-23(20,21)11-12)15(19)17-8-9-22-14-6-4-3-5-13(14)16/h3-6,12H,2,7-11H2,1H3,(H,17,19)
InChIKeyHJLAXMPJCWMALJ-UHFFFAOYSA-N
XLogP1.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]urea
CID 112971534
3-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108989871
3-[2-(2-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108900318
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-fluorophenyl)urea
CID 108866926
1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]-1-ethylurea
CID 108890803
1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[2-(2-fluorophenyl)ethyl]urea
CID 108900078
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methylphenyl)ethyl]urea
CID 108900776
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 55316517
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-methylbutyl)urea
CID 110299715
1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(6-phenoxy-3-pyridinyl)urea
CID 97454774
3-[(3-bromophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108898907
N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950205

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(2-fluorophenoxy)ethyl]urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(2-fluorophenoxy)ethyl]urea (CID 112970206) is 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(2-fluorophenoxy)ethyl]urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(2-fluorophenoxy)ethyl]urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(2-fluorophenoxy)ethyl]urea is CCN(C(=O)NCCOc1ccccc1F)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(2-fluorophenoxy)ethyl]urea?
The InChIKey is HJLAXMPJCWMALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O4S/c1-2-18(12-7-10-23(20,21)11-12)15(19)17-8-9-22-14-6-4-3-5-13(14)16/h3-6,12H,2,7-11H2,1H3,(H,17,19).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(2-fluorophenoxy)ethyl]urea?
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(2-fluorophenoxy)ethyl]urea has a molecular weight of 344.41 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(2-fluorophenoxy)ethyl]urea is sourced from PubChem (CID 112970206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).