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

C14H19FN2O3S — CID 51077531

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]urea
SMILESO=C(NCCc1cccc(F)c1)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C14H19FN2O3S/c15-13-3-1-2-11(8-13)4-6-16-14(18)17-9-12-5-7-21(19,20)10-12/h1-3,8,12H,4-7,9-10H2,(H2,16,17,18)
InChIKeyUFPDAENRUNZQDG-UHFFFAOYSA-N
MW314.38 g/mol
LogP1.10
Rot. Bonds5

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

1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]urea (PubChem CID 51077531) has the molecular formula C14H19FN2O3S and a molecular weight of 314.38 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]urea
PubChem CID51077531
Molecular FormulaC14H19FN2O3S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]urea
SMILESO=C(NCCc1cccc(F)c1)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C14H19FN2O3S/c15-13-3-1-2-11(8-13)4-6-16-14(18)17-9-12-5-7-21(19,20)10-12/h1-3,8,12H,4-7,9-10H2,(H2,16,17,18)
InChIKeyUFPDAENRUNZQDG-UHFFFAOYSA-N
XLogP1.10
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]urea?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]urea (CID 51077531) is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]urea.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]urea?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]urea is O=C(NCCc1cccc(F)c1)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]urea?
The InChIKey is UFPDAENRUNZQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3S/c15-13-3-1-2-11(8-13)4-6-16-14(18)17-9-12-5-7-21(19,20)10-12/h1-3,8,12H,4-7,9-10H2,(H2,16,17,18).
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]urea?
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]urea has a molecular weight of 314.38 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]urea is sourced from PubChem (CID 51077531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).