6-bromo-3-ethyl-2-sulfanylidene-4aH-quinazolin-4-one

C10H9BrN2OS — CID 78272021

IUPAC6-bromo-3-ethyl-2-sulfanylidene-4aH-quinazolin-4-one
SMILESCCN1C(=O)C2C=C(Br)C=CC2=NC1=S
InChIInChI=1S/C10H9BrN2OS/c1-2-13-9(14)7-5-6(11)3-4-8(7)12-10(13)15/h3-5,7H,2H2,1H3
InChIKeyCVLNNOXVJPEJSB-UHFFFAOYSA-N
MW285.17 g/mol
LogP2.04
Rot. Bonds1

About 6-bromo-3-ethyl-2-sulfanylidene-4aH-quinazolin-4-one

6-bromo-3-ethyl-2-sulfanylidene-4aH-quinazolin-4-one (PubChem CID 78272021) has the molecular formula C10H9BrN2OS and a molecular weight of 285.17 g/mol. Its IUPAC name is 6-bromo-3-ethyl-2-sulfanylidene-4aH-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-ethyl-2-sulfanylidene-4aH-quinazolin-4-one
PubChem CID78272021
Molecular FormulaC10H9BrN2OS
Molecular Weight285.17 g/mol
Exact Mass283.96
IUPAC Name6-bromo-3-ethyl-2-sulfanylidene-4aH-quinazolin-4-one
SMILESCCN1C(=O)C2C=C(Br)C=CC2=NC1=S
InChIInChI=1S/C10H9BrN2OS/c1-2-13-9(14)7-5-6(11)3-4-8(7)12-10(13)15/h3-5,7H,2H2,1H3
InChIKeyCVLNNOXVJPEJSB-UHFFFAOYSA-N
XLogP2.04
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-bromo-3-ethyl-2-sulfanylidene-4aH-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-ethyl-2-sulfanylidene-4aH-quinazolin-4-one?
The IUPAC name of 6-bromo-3-ethyl-2-sulfanylidene-4aH-quinazolin-4-one (CID 78272021) is 6-bromo-3-ethyl-2-sulfanylidene-4aH-quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-ethyl-2-sulfanylidene-4aH-quinazolin-4-one?
The canonical SMILES for 6-bromo-3-ethyl-2-sulfanylidene-4aH-quinazolin-4-one is CCN1C(=O)C2C=C(Br)C=CC2=NC1=S.
What is the InChIKey of 6-bromo-3-ethyl-2-sulfanylidene-4aH-quinazolin-4-one?
The InChIKey is CVLNNOXVJPEJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2OS/c1-2-13-9(14)7-5-6(11)3-4-8(7)12-10(13)15/h3-5,7H,2H2,1H3.
What are the key properties of 6-bromo-3-ethyl-2-sulfanylidene-4aH-quinazolin-4-one?
6-bromo-3-ethyl-2-sulfanylidene-4aH-quinazolin-4-one has a molecular weight of 285.17 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-ethyl-2-sulfanylidene-4aH-quinazolin-4-one is sourced from PubChem (CID 78272021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).