6-bromo-8-chloro-3-methyl-2-sulfanylidene-1H-quinazolin-4-one

C9H6BrClN2OS — CID 114589056

IUPAC6-bromo-8-chloro-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCn1c(=S)[nH]c2c(Cl)cc(Br)cc2c1=O
InChIInChI=1S/C9H6BrClN2OS/c1-13-8(14)5-2-4(10)3-6(11)7(5)12-9(13)15/h2-3H,1H3,(H,12,15)
InChIKeyFXWASYGBGRSDOQ-UHFFFAOYSA-N
MW305.58 g/mol
LogP3.01
Rot. Bonds

About 6-bromo-8-chloro-3-methyl-2-sulfanylidene-1H-quinazolin-4-one

6-bromo-8-chloro-3-methyl-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 114589056) has the molecular formula C9H6BrClN2OS and a molecular weight of 305.58 g/mol. Its IUPAC name is 6-bromo-8-chloro-3-methyl-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-8-chloro-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID114589056
Molecular FormulaC9H6BrClN2OS
Molecular Weight305.58 g/mol
Exact Mass303.91
IUPAC Name6-bromo-8-chloro-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCn1c(=S)[nH]c2c(Cl)cc(Br)cc2c1=O
InChIInChI=1S/C9H6BrClN2OS/c1-13-8(14)5-2-4(10)3-6(11)7(5)12-9(13)15/h2-3H,1H3,(H,12,15)
InChIKeyFXWASYGBGRSDOQ-UHFFFAOYSA-N
XLogP3.01
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.58
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6,8-dimethoxy-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 114588841
6,8-dibromo-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 115571521
6-bromo-3-ethyl-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one
CID 114589008
8-bromo-6-chloro-3-methyl-1H-quinazoline-2,4-dione
CID 169212616
6,8-dichloro-3-(2,2-dimethylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4771645
6-bromo-8-chloro-3-methyl-2-(trifluoromethyl)-1H-quinolin-4-one
CID 63743884
6-bromo-8-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 114589018
3,6-dimethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 18918914
6,8-dichloro-3-(2-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 11501326
6,8-dichloro-3-(4-methylbenzoyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4771734
6-bromo-3-methyl-1H-quinazoline-2,4-dione
CID 3881862
6-(dimethylamino)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 114589080

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-chloro-3-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6-bromo-8-chloro-3-methyl-2-sulfanylidene-1H-quinazolin-4-one (CID 114589056) is 6-bromo-8-chloro-3-methyl-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6-bromo-8-chloro-3-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6-bromo-8-chloro-3-methyl-2-sulfanylidene-1H-quinazolin-4-one is Cn1c(=S)[nH]c2c(Cl)cc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-8-chloro-3-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is FXWASYGBGRSDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClN2OS/c1-13-8(14)5-2-4(10)3-6(11)7(5)12-9(13)15/h2-3H,1H3,(H,12,15).
What are the key properties of 6-bromo-8-chloro-3-methyl-2-sulfanylidene-1H-quinazolin-4-one?
6-bromo-8-chloro-3-methyl-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 305.58 g/mol, XLogP of 3.01, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-chloro-3-methyl-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 114589056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).