6-[(4-methylphenyl)methylsulfanylamino]-1-propylquinolin-2-one

C20H22N2OS — CID 145343180

IUPAC6-[(4-methylphenyl)methylsulfanylamino]-1-propylquinolin-2-one
SMILESCCCn1c(=O)ccc2cc(NSCc3ccc(C)cc3)ccc21
InChIInChI=1S/C20H22N2OS/c1-3-12-22-19-10-9-18(13-17(19)8-11-20(22)23)21-24-14-16-6-4-15(2)5-7-16/h4-11,13,21H,3,12,14H2,1-2H3
InChIKeyPMNPODINOQDGNJ-UHFFFAOYSA-N
MW338.48 g/mol
LogP4.98
Rot. Bonds6

About 6-[(4-methylphenyl)methylsulfanylamino]-1-propylquinolin-2-one

6-[(4-methylphenyl)methylsulfanylamino]-1-propylquinolin-2-one (PubChem CID 145343180) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is 6-[(4-methylphenyl)methylsulfanylamino]-1-propylquinolin-2-one.

Molecular Properties

Compound Name6-[(4-methylphenyl)methylsulfanylamino]-1-propylquinolin-2-one
PubChem CID145343180
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name6-[(4-methylphenyl)methylsulfanylamino]-1-propylquinolin-2-one
SMILESCCCn1c(=O)ccc2cc(NSCc3ccc(C)cc3)ccc21
InChIInChI=1S/C20H22N2OS/c1-3-12-22-19-10-9-18(13-17(19)8-11-20(22)23)21-24-14-16-6-4-15(2)5-7-16/h4-11,13,21H,3,12,14H2,1-2H3
InChIKeyPMNPODINOQDGNJ-UHFFFAOYSA-N
XLogP4.98
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[(4-methylphenyl)methylsulfanylamino]-1-propylquinolin-2-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-[(4-methylphenyl)methylsulfanylamino]-1-propylquinolin-2-one?
The IUPAC name of 6-[(4-methylphenyl)methylsulfanylamino]-1-propylquinolin-2-one (CID 145343180) is 6-[(4-methylphenyl)methylsulfanylamino]-1-propylquinolin-2-one.
What is the SMILES notation for 6-[(4-methylphenyl)methylsulfanylamino]-1-propylquinolin-2-one?
The canonical SMILES for 6-[(4-methylphenyl)methylsulfanylamino]-1-propylquinolin-2-one is CCCn1c(=O)ccc2cc(NSCc3ccc(C)cc3)ccc21.
What is the InChIKey of 6-[(4-methylphenyl)methylsulfanylamino]-1-propylquinolin-2-one?
The InChIKey is PMNPODINOQDGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-3-12-22-19-10-9-18(13-17(19)8-11-20(22)23)21-24-14-16-6-4-15(2)5-7-16/h4-11,13,21H,3,12,14H2,1-2H3.
What are the key properties of 6-[(4-methylphenyl)methylsulfanylamino]-1-propylquinolin-2-one?
6-[(4-methylphenyl)methylsulfanylamino]-1-propylquinolin-2-one has a molecular weight of 338.48 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methylphenyl)methylsulfanylamino]-1-propylquinolin-2-one is sourced from PubChem (CID 145343180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).