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

C17H17FN2O4S — CID 56798134

IUPAC1-(1,1-dioxothiolan-3-yl)-3-[2-(3-fluorophenoxy)phenyl]urea
SMILESO=C(Nc1ccccc1Oc1cccc(F)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H17FN2O4S/c18-12-4-3-5-14(10-12)24-16-7-2-1-6-15(16)20-17(21)19-13-8-9-25(22,23)11-13/h1-7,10,13H,8-9,11H2,(H2,19,20,21)
InChIKeySIRSVVDLSTZKGG-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.93
Rot. Bonds4

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

1-(1,1-dioxothiolan-3-yl)-3-[2-(3-fluorophenoxy)phenyl]urea (PubChem CID 56798134) has the molecular formula C17H17FN2O4S and a molecular weight of 364.40 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-[2-(3-fluorophenoxy)phenyl]urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-[2-(3-fluorophenoxy)phenyl]urea
PubChem CID56798134
Molecular FormulaC17H17FN2O4S
Molecular Weight364.40 g/mol
Exact Mass364.09
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-[2-(3-fluorophenoxy)phenyl]urea
SMILESO=C(Nc1ccccc1Oc1cccc(F)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H17FN2O4S/c18-12-4-3-5-14(10-12)24-16-7-2-1-6-15(16)20-17(21)19-13-8-9-25(22,23)11-13/h1-7,10,13H,8-9,11H2,(H2,19,20,21)
InChIKeySIRSVVDLSTZKGG-UHFFFAOYSA-N
XLogP2.93
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.93
H-Bond Donors ≤ 52
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-(3-fluorophenoxy)phenyl]urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[2-(3-fluorophenoxy)phenyl]urea (CID 56798134) is 1-(1,1-dioxothiolan-3-yl)-3-[2-(3-fluorophenoxy)phenyl]urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-[2-(3-fluorophenoxy)phenyl]urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-[2-(3-fluorophenoxy)phenyl]urea is O=C(Nc1ccccc1Oc1cccc(F)c1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-[2-(3-fluorophenoxy)phenyl]urea?
The InChIKey is SIRSVVDLSTZKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O4S/c18-12-4-3-5-14(10-12)24-16-7-2-1-6-15(16)20-17(21)19-13-8-9-25(22,23)11-13/h1-7,10,13H,8-9,11H2,(H2,19,20,21).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-[2-(3-fluorophenoxy)phenyl]urea?
1-(1,1-dioxothiolan-3-yl)-3-[2-(3-fluorophenoxy)phenyl]urea has a molecular weight of 364.40 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 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-(3-fluorophenoxy)phenyl]urea is sourced from PubChem (CID 56798134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).