3-benzyl-7-bromo-2-sulfanylidene-1H-quinazolin-4-one

C15H11BrN2OS — CID 177325632

IUPAC3-benzyl-7-bromo-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccc(Br)cc2[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C15H11BrN2OS/c16-11-6-7-12-13(8-11)17-15(20)18(14(12)19)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,20)
InChIKeyNLZBXFLPCDYNNN-UHFFFAOYSA-N
MW347.24 g/mol
LogP3.87
Rot. Bonds2

About 3-benzyl-7-bromo-2-sulfanylidene-1H-quinazolin-4-one

3-benzyl-7-bromo-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 177325632) has the molecular formula C15H11BrN2OS and a molecular weight of 347.24 g/mol. Its IUPAC name is 3-benzyl-7-bromo-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-7-bromo-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID177325632
Molecular FormulaC15H11BrN2OS
Molecular Weight347.24 g/mol
Exact Mass345.98
IUPAC Name3-benzyl-7-bromo-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccc(Br)cc2[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C15H11BrN2OS/c16-11-6-7-12-13(8-11)17-15(20)18(14(12)19)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,20)
InChIKeyNLZBXFLPCDYNNN-UHFFFAOYSA-N
XLogP3.87
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 53.87
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 3-benzyl-7-bromo-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-benzyl-7-bromo-2-sulfanylidene-1H-quinazolin-4-one (CID 177325632) is 3-benzyl-7-bromo-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-benzyl-7-bromo-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-benzyl-7-bromo-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccc(Br)cc2[nH]c(=S)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-bromo-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is NLZBXFLPCDYNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2OS/c16-11-6-7-12-13(8-11)17-15(20)18(14(12)19)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,20).
What are the key properties of 3-benzyl-7-bromo-2-sulfanylidene-1H-quinazolin-4-one?
3-benzyl-7-bromo-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 347.24 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-bromo-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 177325632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).