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

C15H12N2OS — CID 674526

IUPAC3-benzyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C15H12N2OS/c18-14-12-8-4-5-9-13(12)16-15(19)17(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,19)
InChIKeyPSPZHJCIFHRWNP-UHFFFAOYSA-N
MW268.34 g/mol
LogP3.11
Rot. Bonds2

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

3-benzyl-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 674526) has the molecular formula C15H12N2OS and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-benzyl-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID674526
Molecular FormulaC15H12N2OS
Molecular Weight268.34 g/mol
Exact Mass268.07
IUPAC Name3-benzyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C15H12N2OS/c18-14-12-8-4-5-9-13(12)16-15(19)17(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,19)
InChIKeyPSPZHJCIFHRWNP-UHFFFAOYSA-N
XLogP3.11
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-benzyl-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-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-benzyl-2-sulfanylidene-1H-quinazolin-4-one (CID 674526) is 3-benzyl-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-benzyl-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is PSPZHJCIFHRWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS/c18-14-12-8-4-5-9-13(12)16-15(19)17(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,19).
What are the key properties of 3-benzyl-2-sulfanylidene-1H-quinazolin-4-one?
3-benzyl-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 268.34 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 674526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).