6-bromo-8-methyl-2-sulfanylidene-1H-quinazolin-4-one

C9H7BrN2OS — CID 114589018

IUPAC6-bromo-8-methyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCc1cc(Br)cc2c(=O)[nH]c(=S)[nH]c12
InChIInChI=1S/C9H7BrN2OS/c1-4-2-5(10)3-6-7(4)11-9(14)12-8(6)13/h2-3H,1H3,(H2,11,12,13,14)
InChIKeyNSPLOBQLLVXQMC-UHFFFAOYSA-N
MW271.14 g/mol
LogP2.66
Rot. Bonds

About 6-bromo-8-methyl-2-sulfanylidene-1H-quinazolin-4-one

6-bromo-8-methyl-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 114589018) has the molecular formula C9H7BrN2OS and a molecular weight of 271.14 g/mol. Its IUPAC name is 6-bromo-8-methyl-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-8-methyl-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID114589018
Molecular FormulaC9H7BrN2OS
Molecular Weight271.14 g/mol
Exact Mass269.95
IUPAC Name6-bromo-8-methyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCc1cc(Br)cc2c(=O)[nH]c(=S)[nH]c12
InChIInChI=1S/C9H7BrN2OS/c1-4-2-5(10)3-6-7(4)11-9(14)12-8(6)13/h2-3H,1H3,(H2,11,12,13,14)
InChIKeyNSPLOBQLLVXQMC-UHFFFAOYSA-N
XLogP2.66
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-8-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6-bromo-8-methyl-2-sulfanylidene-1H-quinazolin-4-one (CID 114589018) is 6-bromo-8-methyl-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6-bromo-8-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6-bromo-8-methyl-2-sulfanylidene-1H-quinazolin-4-one is Cc1cc(Br)cc2c(=O)[nH]c(=S)[nH]c12.
What is the InChIKey of 6-bromo-8-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is NSPLOBQLLVXQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2OS/c1-4-2-5(10)3-6-7(4)11-9(14)12-8(6)13/h2-3H,1H3,(H2,11,12,13,14).
What are the key properties of 6-bromo-8-methyl-2-sulfanylidene-1H-quinazolin-4-one?
6-bromo-8-methyl-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 271.14 g/mol, XLogP of 2.66, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-methyl-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 114589018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).