6-bromo-8-sulfanyl-1H-quinazoline-2,4-dione

C8H5BrN2O2S — CID 119084133

IUPAC6-bromo-8-sulfanyl-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c(=O)c2cc(Br)cc(S)c2[nH]1
InChIInChI=1S/C8H5BrN2O2S/c9-3-1-4-6(5(14)2-3)10-8(13)11-7(4)12/h1-2,14H,(H2,10,11,12,13)
InChIKeyVHAOXZYZLMBPNI-UHFFFAOYSA-N
MW273.11 g/mol
LogP1.27
Rot. Bonds

About 6-bromo-8-sulfanyl-1H-quinazoline-2,4-dione

6-bromo-8-sulfanyl-1H-quinazoline-2,4-dione (PubChem CID 119084133) has the molecular formula C8H5BrN2O2S and a molecular weight of 273.11 g/mol. Its IUPAC name is 6-bromo-8-sulfanyl-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6-bromo-8-sulfanyl-1H-quinazoline-2,4-dione
PubChem CID119084133
Molecular FormulaC8H5BrN2O2S
Molecular Weight273.11 g/mol
Exact Mass271.93
IUPAC Name6-bromo-8-sulfanyl-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c(=O)c2cc(Br)cc(S)c2[nH]1
InChIInChI=1S/C8H5BrN2O2S/c9-3-1-4-6(5(14)2-3)10-8(13)11-7(4)12/h1-2,14H,(H2,10,11,12,13)
InChIKeyVHAOXZYZLMBPNI-UHFFFAOYSA-N
XLogP1.27
TPSA65.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.11
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-sulfanyl-1H-quinazoline-2,4-dione?
The IUPAC name of 6-bromo-8-sulfanyl-1H-quinazoline-2,4-dione (CID 119084133) is 6-bromo-8-sulfanyl-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6-bromo-8-sulfanyl-1H-quinazoline-2,4-dione?
The canonical SMILES for 6-bromo-8-sulfanyl-1H-quinazoline-2,4-dione is O=c1[nH]c(=O)c2cc(Br)cc(S)c2[nH]1.
What is the InChIKey of 6-bromo-8-sulfanyl-1H-quinazoline-2,4-dione?
The InChIKey is VHAOXZYZLMBPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2O2S/c9-3-1-4-6(5(14)2-3)10-8(13)11-7(4)12/h1-2,14H,(H2,10,11,12,13).
What are the key properties of 6-bromo-8-sulfanyl-1H-quinazoline-2,4-dione?
6-bromo-8-sulfanyl-1H-quinazoline-2,4-dione has a molecular weight of 273.11 g/mol, XLogP of 1.27, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-sulfanyl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 119084133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).