2-[(2-aminophenyl)sulfanylmethyl]-3H-quinazolin-4-one

C15H13N3OS — CID 135511450

IUPAC2-[(2-aminophenyl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESNc1ccccc1SCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C15H13N3OS/c16-11-6-2-4-8-13(11)20-9-14-17-12-7-3-1-5-10(12)15(19)18-14/h1-8H,9,16H2,(H,17,18,19)
InChIKeyULSSKQZDYJCAFJ-UHFFFAOYSA-N
MW283.36 g/mol
LogP2.80
Rot. Bonds3

About 2-[(2-aminophenyl)sulfanylmethyl]-3H-quinazolin-4-one

2-[(2-aminophenyl)sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135511450) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is 2-[(2-aminophenyl)sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(2-aminophenyl)sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135511450
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name2-[(2-aminophenyl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESNc1ccccc1SCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C15H13N3OS/c16-11-6-2-4-8-13(11)20-9-14-17-12-7-3-1-5-10(12)15(19)18-14/h1-8H,9,16H2,(H,17,18,19)
InChIKeyULSSKQZDYJCAFJ-UHFFFAOYSA-N
XLogP2.80
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2-aminophenyl)sulfanylmethyl]-3H-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 2-[(2-aminophenyl)sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(2-aminophenyl)sulfanylmethyl]-3H-quinazolin-4-one (CID 135511450) is 2-[(2-aminophenyl)sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(2-aminophenyl)sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(2-aminophenyl)sulfanylmethyl]-3H-quinazolin-4-one is Nc1ccccc1SCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[(2-aminophenyl)sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is ULSSKQZDYJCAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS/c16-11-6-2-4-8-13(11)20-9-14-17-12-7-3-1-5-10(12)15(19)18-14/h1-8H,9,16H2,(H,17,18,19).
What are the key properties of 2-[(2-aminophenyl)sulfanylmethyl]-3H-quinazolin-4-one?
2-[(2-aminophenyl)sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 283.36 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminophenyl)sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135511450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).