4aH-quinazoline-4-thione

C8H6N2S — CID 57283421

IUPAC4aH-quinazoline-4-thione
SMILESS=C1N=CN=C2C=CC=CC12
InChIInChI=1S/C8H6N2S/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-6H
InChIKeyDXDNYJOADSKNCG-UHFFFAOYSA-N
MW162.22 g/mol
LogP1.54
Rot. Bonds

About 4aH-quinazoline-4-thione

4aH-quinazoline-4-thione (PubChem CID 57283421) has the molecular formula C8H6N2S and a molecular weight of 162.22 g/mol. Its IUPAC name is 4aH-quinazoline-4-thione.

Molecular Properties

Compound Name4aH-quinazoline-4-thione
PubChem CID57283421
Molecular FormulaC8H6N2S
Molecular Weight162.22 g/mol
Exact Mass162.03
IUPAC Name4aH-quinazoline-4-thione
SMILESS=C1N=CN=C2C=CC=CC12
InChIInChI=1S/C8H6N2S/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-6H
InChIKeyDXDNYJOADSKNCG-UHFFFAOYSA-N
XLogP1.54
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.22
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4aH-quinazoline-4-thione 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 4aH-quinazoline-4-thione?
The IUPAC name of 4aH-quinazoline-4-thione (CID 57283421) is 4aH-quinazoline-4-thione.
What is the SMILES notation for 4aH-quinazoline-4-thione?
The canonical SMILES for 4aH-quinazoline-4-thione is S=C1N=CN=C2C=CC=CC12.
What is the InChIKey of 4aH-quinazoline-4-thione?
The InChIKey is DXDNYJOADSKNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2S/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-6H.
What are the key properties of 4aH-quinazoline-4-thione?
4aH-quinazoline-4-thione has a molecular weight of 162.22 g/mol, XLogP of 1.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4aH-quinazoline-4-thione is sourced from PubChem (CID 57283421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).