(5-bromo-1,1-dioxo-2,3-dihydrothiophen-3-yl)urea

C5H7BrN2O3S — CID 4287588

IUPAC(5-bromo-1,1-dioxo-2,3-dihydrothiophen-3-yl)urea
SMILESNC(=O)NC1C=C(Br)S(=O)(=O)C1
InChIInChI=1S/C5H7BrN2O3S/c6-4-1-3(8-5(7)9)2-12(4,10)11/h1,3H,2H2,(H3,7,8,9)
InChIKeyOZDCAPFLTOWHEC-UHFFFAOYSA-N
MW255.09 g/mol
LogP-0.31
Rot. Bonds1

About (5-bromo-1,1-dioxo-2,3-dihydrothiophen-3-yl)urea

(5-bromo-1,1-dioxo-2,3-dihydrothiophen-3-yl)urea (PubChem CID 4287588) has the molecular formula C5H7BrN2O3S and a molecular weight of 255.09 g/mol. Its IUPAC name is (5-bromo-1,1-dioxo-2,3-dihydrothiophen-3-yl)urea.

Molecular Properties

Compound Name(5-bromo-1,1-dioxo-2,3-dihydrothiophen-3-yl)urea
PubChem CID4287588
Molecular FormulaC5H7BrN2O3S
Molecular Weight255.09 g/mol
Exact Mass253.94
IUPAC Name(5-bromo-1,1-dioxo-2,3-dihydrothiophen-3-yl)urea
SMILESNC(=O)NC1C=C(Br)S(=O)(=O)C1
InChIInChI=1S/C5H7BrN2O3S/c6-4-1-3(8-5(7)9)2-12(4,10)11/h1,3H,2H2,(H3,7,8,9)
InChIKeyOZDCAPFLTOWHEC-UHFFFAOYSA-N
XLogP-0.31
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.09
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-1,1-dioxo-2,3-dihydrothiophen-3-yl)urea?
The IUPAC name of (5-bromo-1,1-dioxo-2,3-dihydrothiophen-3-yl)urea (CID 4287588) is (5-bromo-1,1-dioxo-2,3-dihydrothiophen-3-yl)urea.
What is the SMILES notation for (5-bromo-1,1-dioxo-2,3-dihydrothiophen-3-yl)urea?
The canonical SMILES for (5-bromo-1,1-dioxo-2,3-dihydrothiophen-3-yl)urea is NC(=O)NC1C=C(Br)S(=O)(=O)C1.
What is the InChIKey of (5-bromo-1,1-dioxo-2,3-dihydrothiophen-3-yl)urea?
The InChIKey is OZDCAPFLTOWHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrN2O3S/c6-4-1-3(8-5(7)9)2-12(4,10)11/h1,3H,2H2,(H3,7,8,9).
What are the key properties of (5-bromo-1,1-dioxo-2,3-dihydrothiophen-3-yl)urea?
(5-bromo-1,1-dioxo-2,3-dihydrothiophen-3-yl)urea has a molecular weight of 255.09 g/mol, XLogP of -0.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1,1-dioxo-2,3-dihydrothiophen-3-yl)urea is sourced from PubChem (CID 4287588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).