1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1,1-dioxothiolan-3-yl)urea

C13H15BrN2O5S — CID 51115205

IUPAC1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1,1-dioxothiolan-3-yl)urea
SMILESO=C(Nc1cc2c(cc1Br)OCCO2)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H15BrN2O5S/c14-9-5-11-12(21-3-2-20-11)6-10(9)16-13(17)15-8-1-4-22(18,19)7-8/h5-6,8H,1-4,7H2,(H2,15,16,17)
InChIKeyBFFKFDLPUMYAFP-UHFFFAOYSA-N
MW391.24 g/mol
LogP1.53
Rot. Bonds2

About 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1,1-dioxothiolan-3-yl)urea

1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1,1-dioxothiolan-3-yl)urea (PubChem CID 51115205) has the molecular formula C13H15BrN2O5S and a molecular weight of 391.24 g/mol. Its IUPAC name is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1,1-dioxothiolan-3-yl)urea.

Molecular Properties

Compound Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1,1-dioxothiolan-3-yl)urea
PubChem CID51115205
Molecular FormulaC13H15BrN2O5S
Molecular Weight391.24 g/mol
Exact Mass389.99
IUPAC Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1,1-dioxothiolan-3-yl)urea
SMILESO=C(Nc1cc2c(cc1Br)OCCO2)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H15BrN2O5S/c14-9-5-11-12(21-3-2-20-11)6-10(9)16-13(17)15-8-1-4-22(18,19)7-8/h5-6,8H,1-4,7H2,(H2,15,16,17)
InChIKeyBFFKFDLPUMYAFP-UHFFFAOYSA-N
XLogP1.53
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.24
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1,1-dioxothiolan-3-yl)urea?
The IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1,1-dioxothiolan-3-yl)urea (CID 51115205) is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1,1-dioxothiolan-3-yl)urea.
What is the SMILES notation for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1,1-dioxothiolan-3-yl)urea?
The canonical SMILES for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1,1-dioxothiolan-3-yl)urea is O=C(Nc1cc2c(cc1Br)OCCO2)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1,1-dioxothiolan-3-yl)urea?
The InChIKey is BFFKFDLPUMYAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O5S/c14-9-5-11-12(21-3-2-20-11)6-10(9)16-13(17)15-8-1-4-22(18,19)7-8/h5-6,8H,1-4,7H2,(H2,15,16,17).
What are the key properties of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1,1-dioxothiolan-3-yl)urea?
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1,1-dioxothiolan-3-yl)urea has a molecular weight of 391.24 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1,1-dioxothiolan-3-yl)urea is sourced from PubChem (CID 51115205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).