3-[(4-methylphenyl)methyl]-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one

C19H20N2OS2 — CID 7265161

IUPAC3-[(4-methylphenyl)methyl]-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
SMILESCSCCSc1nc2ccccc2c(=O)n1Cc1ccc(C)cc1
InChIInChI=1S/C19H20N2OS2/c1-14-7-9-15(10-8-14)13-21-18(22)16-5-3-4-6-17(16)20-19(21)24-12-11-23-2/h3-10H,11-13H2,1-2H3
InChIKeyZRIWSCYLVJWHCT-UHFFFAOYSA-N
MW356.52 g/mol
LogP4.21
Rot. Bonds6

About 3-[(4-methylphenyl)methyl]-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one

3-[(4-methylphenyl)methyl]-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one (PubChem CID 7265161) has the molecular formula C19H20N2OS2 and a molecular weight of 356.52 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl]-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
PubChem CID7265161
Molecular FormulaC19H20N2OS2
Molecular Weight356.52 g/mol
Exact Mass356.10
IUPAC Name3-[(4-methylphenyl)methyl]-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
SMILESCSCCSc1nc2ccccc2c(=O)n1Cc1ccc(C)cc1
InChIInChI=1S/C19H20N2OS2/c1-14-7-9-15(10-8-14)13-21-18(22)16-5-3-4-6-17(16)20-19(21)24-12-11-23-2/h3-10H,11-13H2,1-2H3
InChIKeyZRIWSCYLVJWHCT-UHFFFAOYSA-N
XLogP4.21
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.52
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
2-[2-(4-methylphenoxy)ethylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 7227057
3-[(4-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 2609185
3-[3-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
CID 55997765
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 18098591
3-[(4-methylphenyl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 3872635
3-[(4-methoxyphenyl)methyl]-2-(2-phenylethylsulfanyl)quinazolin-4-one
CID 51365408
3-benzyl-2-(3-phenylpropylsulfanyl)quinazolin-4-one
CID 7855351
2-[[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 3895934
2-(4-methylphenyl)-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 17036011
2-ethylsulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one
CID 2086040
2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 2609124

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methyl]-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one?
The IUPAC name of 3-[(4-methylphenyl)methyl]-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one (CID 7265161) is 3-[(4-methylphenyl)methyl]-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 3-[(4-methylphenyl)methyl]-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one?
The canonical SMILES for 3-[(4-methylphenyl)methyl]-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one is CSCCSc1nc2ccccc2c(=O)n1Cc1ccc(C)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methyl]-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one?
The InChIKey is ZRIWSCYLVJWHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS2/c1-14-7-9-15(10-8-14)13-21-18(22)16-5-3-4-6-17(16)20-19(21)24-12-11-23-2/h3-10H,11-13H2,1-2H3.
What are the key properties of 3-[(4-methylphenyl)methyl]-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one?
3-[(4-methylphenyl)methyl]-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one has a molecular weight of 356.52 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl]-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 7265161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).