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

C10H9BrN2OS — CID 114588976

IUPAC7-bromo-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCn1c(=S)[nH]c2cc(Br)ccc2c1=O
InChIInChI=1S/C10H9BrN2OS/c1-2-13-9(14)7-4-3-6(11)5-8(7)12-10(13)15/h3-5H,2H2,1H3,(H,12,15)
InChIKeyKGDQHOGZMIZOSZ-UHFFFAOYSA-N
MW285.17 g/mol
LogP2.84
Rot. Bonds1

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

7-bromo-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 114588976) has the molecular formula C10H9BrN2OS and a molecular weight of 285.17 g/mol. Its IUPAC name is 7-bromo-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name7-bromo-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID114588976
Molecular FormulaC10H9BrN2OS
Molecular Weight285.17 g/mol
Exact Mass283.96
IUPAC Name7-bromo-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCn1c(=S)[nH]c2cc(Br)ccc2c1=O
InChIInChI=1S/C10H9BrN2OS/c1-2-13-9(14)7-4-3-6(11)5-8(7)12-10(13)15/h3-5H,2H2,1H3,(H,12,15)
InChIKeyKGDQHOGZMIZOSZ-UHFFFAOYSA-N
XLogP2.84
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 52.84
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

3-benzyl-7-bromo-2-sulfanylidene-1H-quinazolin-4-one
CID 177325632
N,N,3-triethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 37250315
3-ethyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 114588843
6,8-dibromo-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 115571521
7-(azepane-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659116
7-chloro-3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 2412469
6-bromo-3-ethyl-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one
CID 114589008
3-ethyl-N-(5-methylhexan-2-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 134061413
3-ethyl-4-oxo-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27660271
6-bromo-3-ethyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306089
3-ethyl-N-(1-ethylcyclobutyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 122145152
3-ethyl-N-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27259827

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 7-bromo-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one (CID 114588976) is 7-bromo-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 7-bromo-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 7-bromo-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one is CCn1c(=S)[nH]c2cc(Br)ccc2c1=O.
What is the InChIKey of 7-bromo-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is KGDQHOGZMIZOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2OS/c1-2-13-9(14)7-4-3-6(11)5-8(7)12-10(13)15/h3-5H,2H2,1H3,(H,12,15).
What are the key properties of 7-bromo-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one?
7-bromo-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 285.17 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 114588976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).