3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one

C16H14N2OS — CID 20755130

IUPAC3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCc1ccc2[nH]c(=S)n(Cc3ccccc3)c(=O)c2c1
InChIInChI=1S/C16H14N2OS/c1-11-7-8-14-13(9-11)15(19)18(16(20)17-14)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,17,20)
InChIKeyHHRQZGJEWNQLIV-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.42
Rot. Bonds2

About 3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one

3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 20755130) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID20755130
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCc1ccc2[nH]c(=S)n(Cc3ccccc3)c(=O)c2c1
InChIInChI=1S/C16H14N2OS/c1-11-7-8-14-13(9-11)15(19)18(16(20)17-14)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,17,20)
InChIKeyHHRQZGJEWNQLIV-UHFFFAOYSA-N
XLogP3.42
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-benzyl-6-methyl-2-sulfanylidene-1H-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 3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one (CID 20755130) is 3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one is Cc1ccc2[nH]c(=S)n(Cc3ccccc3)c(=O)c2c1.
What is the InChIKey of 3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is HHRQZGJEWNQLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c1-11-7-8-14-13(9-11)15(19)18(16(20)17-14)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,17,20).
What are the key properties of 3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one?
3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 282.37 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 20755130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).