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

C15H16N2O4S — CID 56823066

IUPAC1-(furan-2-ylmethyl)-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)urea
SMILESCSc1cc2c(cc1NC(=O)NCc1ccco1)OCCO2
InChIInChI=1S/C15H16N2O4S/c1-22-14-8-13-12(20-5-6-21-13)7-11(14)17-15(18)16-9-10-3-2-4-19-10/h2-4,7-8H,5-6,9H2,1H3,(H2,16,17,18)
InChIKeyIVZBFSIEFNHMRF-UHFFFAOYSA-N
MW320.37 g/mol
LogP3.09
Rot. Bonds4

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

1-(furan-2-ylmethyl)-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)urea (PubChem CID 56823066) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)urea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)urea
PubChem CID56823066
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name1-(furan-2-ylmethyl)-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)urea
SMILESCSc1cc2c(cc1NC(=O)NCc1ccco1)OCCO2
InChIInChI=1S/C15H16N2O4S/c1-22-14-8-13-12(20-5-6-21-13)7-11(14)17-15(18)16-9-10-3-2-4-19-10/h2-4,7-8H,5-6,9H2,1H3,(H2,16,17,18)
InChIKeyIVZBFSIEFNHMRF-UHFFFAOYSA-N
XLogP3.09
TPSA72.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)urea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)urea (CID 56823066) is 1-(furan-2-ylmethyl)-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)urea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)urea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)urea is CSc1cc2c(cc1NC(=O)NCc1ccco1)OCCO2.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)urea?
The InChIKey is IVZBFSIEFNHMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-22-14-8-13-12(20-5-6-21-13)7-11(14)17-15(18)16-9-10-3-2-4-19-10/h2-4,7-8H,5-6,9H2,1H3,(H2,16,17,18).
What are the key properties of 1-(furan-2-ylmethyl)-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)urea?
1-(furan-2-ylmethyl)-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)urea has a molecular weight of 320.37 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)urea is sourced from PubChem (CID 56823066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).