1-(2-methoxyethyl)-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)urea

C13H18N2O4S — CID 56823067

IUPAC1-(2-methoxyethyl)-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)urea
SMILESCOCCNC(=O)Nc1cc2c(cc1SC)OCCO2
InChIInChI=1S/C13H18N2O4S/c1-17-4-3-14-13(16)15-9-7-10-11(8-12(9)20-2)19-6-5-18-10/h7-8H,3-6H2,1-2H3,(H2,14,15,16)
InChIKeyQASJJCATCIWNCR-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.95
Rot. Bonds5

About 1-(2-methoxyethyl)-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)urea

1-(2-methoxyethyl)-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)urea (PubChem CID 56823067) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)urea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)urea
PubChem CID56823067
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name1-(2-methoxyethyl)-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)urea
SMILESCOCCNC(=O)Nc1cc2c(cc1SC)OCCO2
InChIInChI=1S/C13H18N2O4S/c1-17-4-3-14-13(16)15-9-7-10-11(8-12(9)20-2)19-6-5-18-10/h7-8H,3-6H2,1-2H3,(H2,14,15,16)
InChIKeyQASJJCATCIWNCR-UHFFFAOYSA-N
XLogP1.95
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-methoxyethyl)-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)urea?
The IUPAC name of 1-(2-methoxyethyl)-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)urea (CID 56823067) is 1-(2-methoxyethyl)-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)urea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)urea?
The canonical SMILES for 1-(2-methoxyethyl)-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)urea is COCCNC(=O)Nc1cc2c(cc1SC)OCCO2.
What is the InChIKey of 1-(2-methoxyethyl)-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)urea?
The InChIKey is QASJJCATCIWNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-17-4-3-14-13(16)15-9-7-10-11(8-12(9)20-2)19-6-5-18-10/h7-8H,3-6H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-(2-methoxyethyl)-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)urea?
1-(2-methoxyethyl)-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)urea has a molecular weight of 298.36 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)urea is sourced from PubChem (CID 56823067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).