1-(1,1-dioxothiolan-3-yl)-3-(2-methoxyethyl)urea

C8H16N2O4S — CID 47133733

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C8H16N2O4S/c1-14-4-3-9-8(11)10-7-2-5-15(12,13)6-7/h7H,2-6H2,1H3,(H2,9,10,11)
InChIKeyBEKYTOKANXUDTF-UHFFFAOYSA-N
MW236.29 g/mol
LogP-0.88
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-3-(2-methoxyethyl)urea

1-(1,1-dioxothiolan-3-yl)-3-(2-methoxyethyl)urea (PubChem CID 47133733) has the molecular formula C8H16N2O4S and a molecular weight of 236.29 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(2-methoxyethyl)urea
PubChem CID47133733
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C8H16N2O4S/c1-14-4-3-9-8(11)10-7-2-5-15(12,13)6-7/h7H,2-6H2,1H3,(H2,9,10,11)
InChIKeyBEKYTOKANXUDTF-UHFFFAOYSA-N
XLogP-0.88
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(2-methoxyethyl)urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(2-methoxyethyl)urea (CID 47133733) is 1-(1,1-dioxothiolan-3-yl)-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(2-methoxyethyl)urea is COCCNC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(2-methoxyethyl)urea?
The InChIKey is BEKYTOKANXUDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4S/c1-14-4-3-9-8(11)10-7-2-5-15(12,13)6-7/h7H,2-6H2,1H3,(H2,9,10,11).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(2-methoxyethyl)urea?
1-(1,1-dioxothiolan-3-yl)-3-(2-methoxyethyl)urea has a molecular weight of 236.29 g/mol, XLogP of -0.88, 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-methoxyethyl)urea is sourced from PubChem (CID 47133733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).