1-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)urea

C15H21FN2O4S — CID 108897538

IUPAC1-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)urea
SMILESCOCCN(C(=O)NCc1ccccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21FN2O4S/c1-22-8-7-18(13-6-9-23(20,21)11-13)15(19)17-10-12-4-2-3-5-14(12)16/h2-5,13H,6-11H2,1H3,(H,17,19)
InChIKeySMSGSBXGOSKLEA-UHFFFAOYSA-N
MW344.41 g/mol
LogP1.17
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)urea

1-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)urea (PubChem CID 108897538) has the molecular formula C15H21FN2O4S and a molecular weight of 344.41 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)urea
PubChem CID108897538
Molecular FormulaC15H21FN2O4S
Molecular Weight344.41 g/mol
Exact Mass344.12
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)urea
SMILESCOCCN(C(=O)NCc1ccccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21FN2O4S/c1-22-8-7-18(13-6-9-23(20,21)11-13)15(19)17-10-12-4-2-3-5-14(12)16/h2-5,13H,6-11H2,1H3,(H,17,19)
InChIKeySMSGSBXGOSKLEA-UHFFFAOYSA-N
XLogP1.17
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 ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)urea (CID 108897538) is 1-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)urea is COCCN(C(=O)NCc1ccccc1F)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)urea?
The InChIKey is SMSGSBXGOSKLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O4S/c1-22-8-7-18(13-6-9-23(20,21)11-13)15(19)17-10-12-4-2-3-5-14(12)16/h2-5,13H,6-11H2,1H3,(H,17,19).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)urea?
1-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)urea has a molecular weight of 344.41 g/mol, XLogP of 1.17, 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)-3-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)urea is sourced from PubChem (CID 108897538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).