6-bromo-3-phenyl-2-sulfanylidene-1H-quinazolin-4-one

C14H9BrN2OS — CID 786570

IUPAC6-bromo-3-phenyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2cc(Br)ccc2[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C14H9BrN2OS/c15-9-6-7-12-11(8-9)13(18)17(14(19)16-12)10-4-2-1-3-5-10/h1-8H,(H,16,19)
InChIKeyVYQBHLQJGGBSDC-UHFFFAOYSA-N
MW333.21 g/mol
LogP3.81
Rot. Bonds1

About 6-bromo-3-phenyl-2-sulfanylidene-1H-quinazolin-4-one

6-bromo-3-phenyl-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 786570) has the molecular formula C14H9BrN2OS and a molecular weight of 333.21 g/mol. Its IUPAC name is 6-bromo-3-phenyl-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-phenyl-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID786570
Molecular FormulaC14H9BrN2OS
Molecular Weight333.21 g/mol
Exact Mass331.96
IUPAC Name6-bromo-3-phenyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2cc(Br)ccc2[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C14H9BrN2OS/c15-9-6-7-12-11(8-9)13(18)17(14(19)16-12)10-4-2-1-3-5-10/h1-8H,(H,16,19)
InChIKeyVYQBHLQJGGBSDC-UHFFFAOYSA-N
XLogP3.81
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-phenyl-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6-bromo-3-phenyl-2-sulfanylidene-1H-quinazolin-4-one (CID 786570) is 6-bromo-3-phenyl-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-phenyl-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6-bromo-3-phenyl-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2cc(Br)ccc2[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 6-bromo-3-phenyl-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is VYQBHLQJGGBSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2OS/c15-9-6-7-12-11(8-9)13(18)17(14(19)16-12)10-4-2-1-3-5-10/h1-8H,(H,16,19).
What are the key properties of 6-bromo-3-phenyl-2-sulfanylidene-1H-quinazolin-4-one?
6-bromo-3-phenyl-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 333.21 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-phenyl-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 786570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).