7-bromo-3-cyclobutyl-8-methyl-2-sulfanylidene-1H-quinazolin-4-one

C13H13BrN2OS — CID 114589116

IUPAC7-bromo-3-cyclobutyl-8-methyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCc1c(Br)ccc2c(=O)n(C3CCC3)c(=S)[nH]c12
InChIInChI=1S/C13H13BrN2OS/c1-7-10(14)6-5-9-11(7)15-13(18)16(12(9)17)8-3-2-4-8/h5-6,8H,2-4H2,1H3,(H,15,18)
InChIKeyFSWMYSXYCLFYEH-UHFFFAOYSA-N
MW325.23 g/mol
LogP3.86
Rot. Bonds1

About 7-bromo-3-cyclobutyl-8-methyl-2-sulfanylidene-1H-quinazolin-4-one

7-bromo-3-cyclobutyl-8-methyl-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 114589116) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is 7-bromo-3-cyclobutyl-8-methyl-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name7-bromo-3-cyclobutyl-8-methyl-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID114589116
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name7-bromo-3-cyclobutyl-8-methyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCc1c(Br)ccc2c(=O)n(C3CCC3)c(=S)[nH]c12
InChIInChI=1S/C13H13BrN2OS/c1-7-10(14)6-5-9-11(7)15-13(18)16(12(9)17)8-3-2-4-8/h5-6,8H,2-4H2,1H3,(H,15,18)
InChIKeyFSWMYSXYCLFYEH-UHFFFAOYSA-N
XLogP3.86
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 53.86
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 7-bromo-3-cyclobutyl-8-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 7-bromo-3-cyclobutyl-8-methyl-2-sulfanylidene-1H-quinazolin-4-one (CID 114589116) is 7-bromo-3-cyclobutyl-8-methyl-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 7-bromo-3-cyclobutyl-8-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 7-bromo-3-cyclobutyl-8-methyl-2-sulfanylidene-1H-quinazolin-4-one is Cc1c(Br)ccc2c(=O)n(C3CCC3)c(=S)[nH]c12.
What is the InChIKey of 7-bromo-3-cyclobutyl-8-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is FSWMYSXYCLFYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c1-7-10(14)6-5-9-11(7)15-13(18)16(12(9)17)8-3-2-4-8/h5-6,8H,2-4H2,1H3,(H,15,18).
What are the key properties of 7-bromo-3-cyclobutyl-8-methyl-2-sulfanylidene-1H-quinazolin-4-one?
7-bromo-3-cyclobutyl-8-methyl-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 325.23 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-cyclobutyl-8-methyl-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 114589116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).