1-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)-1-propylurea

C14H19FN2O3S — CID 4803254

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)-1-propylurea
SMILESCCCN(C(=O)Nc1ccccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H19FN2O3S/c1-2-8-17(11-7-9-21(19,20)10-11)14(18)16-13-6-4-3-5-12(13)15/h3-6,11H,2,7-10H2,1H3,(H,16,18)
InChIKeyYNJQSBGWWHWZEO-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.26
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)-1-propylurea

1-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)-1-propylurea (PubChem CID 4803254) has the molecular formula C14H19FN2O3S and a molecular weight of 314.38 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)-1-propylurea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)-1-propylurea
PubChem CID4803254
Molecular FormulaC14H19FN2O3S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)-1-propylurea
SMILESCCCN(C(=O)Nc1ccccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H19FN2O3S/c1-2-8-17(11-7-9-21(19,20)10-11)14(18)16-13-6-4-3-5-12(13)15/h3-6,11H,2,7-10H2,1H3,(H,16,18)
InChIKeyYNJQSBGWWHWZEO-UHFFFAOYSA-N
XLogP2.26
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)-1-propylurea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)-1-propylurea (CID 4803254) is 1-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)-1-propylurea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)-1-propylurea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)-1-propylurea is CCCN(C(=O)Nc1ccccc1F)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)-1-propylurea?
The InChIKey is YNJQSBGWWHWZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3S/c1-2-8-17(11-7-9-21(19,20)10-11)14(18)16-13-6-4-3-5-12(13)15/h3-6,11H,2,7-10H2,1H3,(H,16,18).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)-1-propylurea?
1-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)-1-propylurea has a molecular weight of 314.38 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)-1-propylurea is sourced from PubChem (CID 4803254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).