3-(2-methylphenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one

C18H18N2OS2 — CID 8873721

IUPAC3-(2-methylphenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
SMILESCSCCSc1nc2ccccc2c(=O)n1-c1ccccc1C
InChIInChI=1S/C18H18N2OS2/c1-13-7-3-6-10-16(13)20-17(21)14-8-4-5-9-15(14)19-18(20)23-12-11-22-2/h3-10H,11-12H2,1-2H3
InChIKeyFDSMKYBLGAHFAS-UHFFFAOYSA-N
MW342.49 g/mol
LogP4.15
Rot. Bonds5

About 3-(2-methylphenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one

3-(2-methylphenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one (PubChem CID 8873721) has the molecular formula C18H18N2OS2 and a molecular weight of 342.49 g/mol. Its IUPAC name is 3-(2-methylphenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(2-methylphenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
PubChem CID8873721
Molecular FormulaC18H18N2OS2
Molecular Weight342.49 g/mol
Exact Mass342.09
IUPAC Name3-(2-methylphenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
SMILESCSCCSc1nc2ccccc2c(=O)n1-c1ccccc1C
InChIInChI=1S/C18H18N2OS2/c1-13-7-3-6-10-16(13)20-17(21)14-8-4-5-9-15(14)19-18(20)23-12-11-22-2/h3-10H,11-12H2,1-2H3
InChIKeyFDSMKYBLGAHFAS-UHFFFAOYSA-N
XLogP4.15
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 54.15
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-(2-fluorophenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
CID 7846354
3-(2-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)quinazolin-4-one
CID 51142904
diethyl-[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium chloride
CID 44656000
3-(2-methoxy-5-methylphenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
CID 9329464
3-(2-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]quinazolin-4-one
CID 71521988
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(2-methylphenyl)quinazolin-4-one
CID 3492101
N'-acetyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetohydrazide
CID 8873626
3-(2-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2588505
N-cyclopropyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588477
N-butyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588355
3-(2-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 2392049
N-(2-methoxyethyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588347

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one?
The IUPAC name of 3-(2-methylphenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one (CID 8873721) is 3-(2-methylphenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 3-(2-methylphenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one?
The canonical SMILES for 3-(2-methylphenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one is CSCCSc1nc2ccccc2c(=O)n1-c1ccccc1C.
What is the InChIKey of 3-(2-methylphenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one?
The InChIKey is FDSMKYBLGAHFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS2/c1-13-7-3-6-10-16(13)20-17(21)14-8-4-5-9-15(14)19-18(20)23-12-11-22-2/h3-10H,11-12H2,1-2H3.
What are the key properties of 3-(2-methylphenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one?
3-(2-methylphenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one has a molecular weight of 342.49 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 8873721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).