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

C12H11BrN2OS — CID 114588993

IUPAC8-bromo-3-cyclobutyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2cccc(Br)c2[nH]c(=S)n1C1CCC1
InChIInChI=1S/C12H11BrN2OS/c13-9-6-2-5-8-10(9)14-12(17)15(11(8)16)7-3-1-4-7/h2,5-7H,1,3-4H2,(H,14,17)
InChIKeyHEEDBADMRQFQMO-UHFFFAOYSA-N
MW311.20 g/mol
LogP3.55
Rot. Bonds1

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

8-bromo-3-cyclobutyl-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 114588993) has the molecular formula C12H11BrN2OS and a molecular weight of 311.20 g/mol. Its IUPAC name is 8-bromo-3-cyclobutyl-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name8-bromo-3-cyclobutyl-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID114588993
Molecular FormulaC12H11BrN2OS
Molecular Weight311.20 g/mol
Exact Mass309.98
IUPAC Name8-bromo-3-cyclobutyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2cccc(Br)c2[nH]c(=S)n1C1CCC1
InChIInChI=1S/C12H11BrN2OS/c13-9-6-2-5-8-10(9)14-12(17)15(11(8)16)7-3-1-4-7/h2,5-7H,1,3-4H2,(H,14,17)
InChIKeyHEEDBADMRQFQMO-UHFFFAOYSA-N
XLogP3.55
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 53.55
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 8-bromo-3-cyclobutyl-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 8-bromo-3-cyclobutyl-2-sulfanylidene-1H-quinazolin-4-one (CID 114588993) is 8-bromo-3-cyclobutyl-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 8-bromo-3-cyclobutyl-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 8-bromo-3-cyclobutyl-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2cccc(Br)c2[nH]c(=S)n1C1CCC1.
What is the InChIKey of 8-bromo-3-cyclobutyl-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is HEEDBADMRQFQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2OS/c13-9-6-2-5-8-10(9)14-12(17)15(11(8)16)7-3-1-4-7/h2,5-7H,1,3-4H2,(H,14,17).
What are the key properties of 8-bromo-3-cyclobutyl-2-sulfanylidene-1H-quinazolin-4-one?
8-bromo-3-cyclobutyl-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 311.20 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-cyclobutyl-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 114588993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).