6-bromo-2-sulfanylidene-4aH-quinazolin-4-one

C8H5BrN2OS — CID 138059210

IUPAC6-bromo-2-sulfanylidene-4aH-quinazolin-4-one
SMILESO=C1NC(=S)N=C2C=CC(Br)=CC12
InChIInChI=1S/C8H5BrN2OS/c9-4-1-2-6-5(3-4)7(12)11-8(13)10-6/h1-3,5H,(H,11,12,13)
InChIKeyRQEXVGUJPLGRDM-UHFFFAOYSA-N
MW257.11 g/mol
LogP1.31
Rot. Bonds

About 6-bromo-2-sulfanylidene-4aH-quinazolin-4-one

6-bromo-2-sulfanylidene-4aH-quinazolin-4-one (PubChem CID 138059210) has the molecular formula C8H5BrN2OS and a molecular weight of 257.11 g/mol. Its IUPAC name is 6-bromo-2-sulfanylidene-4aH-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-sulfanylidene-4aH-quinazolin-4-one
PubChem CID138059210
Molecular FormulaC8H5BrN2OS
Molecular Weight257.11 g/mol
Exact Mass255.93
IUPAC Name6-bromo-2-sulfanylidene-4aH-quinazolin-4-one
SMILESO=C1NC(=S)N=C2C=CC(Br)=CC12
InChIInChI=1S/C8H5BrN2OS/c9-4-1-2-6-5(3-4)7(12)11-8(13)10-6/h1-3,5H,(H,11,12,13)
InChIKeyRQEXVGUJPLGRDM-UHFFFAOYSA-N
XLogP1.31
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.11
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]-N-prop-2-enylbenzamide
CID 78376279
2-sulfanylidene-5,6,7,8-tetrahydro-4aH-quinazolin-4-one
CID 170921052
6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[(4-chlorophenyl)methyl]hexanamide
CID 78376572
ethyl 4-[4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzoyl]piperazine-1-carboxylate
CID 78418333
6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]hexanamide
CID 78340557
6-bromo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 170903679
6-fluoro-2-methyl-4aH-quinolin-4-one
CID 71650445
6-bromo-3-[5-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-phenyl-4aH-quinolin-2-one
CID 156590006
4-bromo-4aH-quinolin-2-one
CID 71303285
4-(4-methoxyphenyl)-6-oxo-2-sulfanylidene-5H-pyrimidine-5-carbonitrile
CID 74691375
7-bromo-4-methyl-4aH-quinoline-2-thione
CID 78204873
2-bromo-4a,9a-dihydroanthracene-9,10-dione
CID 58831227

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-sulfanylidene-4aH-quinazolin-4-one?
The IUPAC name of 6-bromo-2-sulfanylidene-4aH-quinazolin-4-one (CID 138059210) is 6-bromo-2-sulfanylidene-4aH-quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-sulfanylidene-4aH-quinazolin-4-one?
The canonical SMILES for 6-bromo-2-sulfanylidene-4aH-quinazolin-4-one is O=C1NC(=S)N=C2C=CC(Br)=CC12.
What is the InChIKey of 6-bromo-2-sulfanylidene-4aH-quinazolin-4-one?
The InChIKey is RQEXVGUJPLGRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2OS/c9-4-1-2-6-5(3-4)7(12)11-8(13)10-6/h1-3,5H,(H,11,12,13).
What are the key properties of 6-bromo-2-sulfanylidene-4aH-quinazolin-4-one?
6-bromo-2-sulfanylidene-4aH-quinazolin-4-one has a molecular weight of 257.11 g/mol, XLogP of 1.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-sulfanylidene-4aH-quinazolin-4-one is sourced from PubChem (CID 138059210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).