1-(1,1-dioxothiolan-3-yl)-3-(4-ethoxyphenyl)urea

C13H18N2O4S — CID 6462809

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H18N2O4S/c1-2-19-12-5-3-10(4-6-12)14-13(16)15-11-7-8-20(17,18)9-11/h3-6,11H,2,7-9H2,1H3,(H2,14,15,16)
InChIKeyIBTXOLDWAIWCPU-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.39
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-3-(4-ethoxyphenyl)urea

1-(1,1-dioxothiolan-3-yl)-3-(4-ethoxyphenyl)urea (PubChem CID 6462809) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(4-ethoxyphenyl)urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(4-ethoxyphenyl)urea
PubChem CID6462809
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H18N2O4S/c1-2-19-12-5-3-10(4-6-12)14-13(16)15-11-7-8-20(17,18)9-11/h3-6,11H,2,7-9H2,1H3,(H2,14,15,16)
InChIKeyIBTXOLDWAIWCPU-UHFFFAOYSA-N
XLogP1.39
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.39
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-(4-ethoxyphenyl)urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(4-ethoxyphenyl)urea (CID 6462809) is 1-(1,1-dioxothiolan-3-yl)-3-(4-ethoxyphenyl)urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(4-ethoxyphenyl)urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(4-ethoxyphenyl)urea is CCOc1ccc(NC(=O)NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(4-ethoxyphenyl)urea?
The InChIKey is IBTXOLDWAIWCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-2-19-12-5-3-10(4-6-12)14-13(16)15-11-7-8-20(17,18)9-11/h3-6,11H,2,7-9H2,1H3,(H2,14,15,16).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(4-ethoxyphenyl)urea?
1-(1,1-dioxothiolan-3-yl)-3-(4-ethoxyphenyl)urea has a molecular weight of 298.36 g/mol, XLogP of 1.39, 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-(4-ethoxyphenyl)urea is sourced from PubChem (CID 6462809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).