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

C19H20N2OS2 — CID 135397836

IUPAC3-(3-methylphenyl)-2-(2-methylpropyldisulfanyl)quinazolin-4-one
SMILESCc1cccc(-n2c(SSCC(C)C)nc3ccccc3c2=O)c1
InChIInChI=1S/C19H20N2OS2/c1-13(2)12-23-24-19-20-17-10-5-4-9-16(17)18(22)21(19)15-8-6-7-14(3)11-15/h4-11,13H,12H2,1-3H3
InChIKeyGBESUYWWJCMQPT-UHFFFAOYSA-N
MW356.52 g/mol
LogP5.09
Rot. Bonds5

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

3-(3-methylphenyl)-2-(2-methylpropyldisulfanyl)quinazolin-4-one (PubChem CID 135397836) has the molecular formula C19H20N2OS2 and a molecular weight of 356.52 g/mol. Its IUPAC name is 3-(3-methylphenyl)-2-(2-methylpropyldisulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(3-methylphenyl)-2-(2-methylpropyldisulfanyl)quinazolin-4-one
PubChem CID135397836
Molecular FormulaC19H20N2OS2
Molecular Weight356.52 g/mol
Exact Mass356.10
IUPAC Name3-(3-methylphenyl)-2-(2-methylpropyldisulfanyl)quinazolin-4-one
SMILESCc1cccc(-n2c(SSCC(C)C)nc3ccccc3c2=O)c1
InChIInChI=1S/C19H20N2OS2/c1-13(2)12-23-24-19-20-17-10-5-4-9-16(17)18(22)21(19)15-8-6-7-14(3)11-15/h4-11,13H,12H2,1-3H3
InChIKeyGBESUYWWJCMQPT-UHFFFAOYSA-N
XLogP5.09
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.52
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylpropylsulfanyl)-3-naphthalen-2-ylquinazolin-4-one
CID 10570525
N-(4-ethoxyphenyl)-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2944560
N-butyl-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2537093
2-[(4-methyl-2-pyridinyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 14575169
propan-2-yl 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 7853599
2-methyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)propanamide
CID 42718469
trimethyl-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropyl]azanium
CID 27432
2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-(3-methylphenyl)quinazolin-4-one
CID 4967428
N-(2,6-dimethylphenyl)-4-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
CID 2542591
3-(3-methylphenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one
CID 2928566
2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 18225738
2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 2385702

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-2-(2-methylpropyldisulfanyl)quinazolin-4-one?
The IUPAC name of 3-(3-methylphenyl)-2-(2-methylpropyldisulfanyl)quinazolin-4-one (CID 135397836) is 3-(3-methylphenyl)-2-(2-methylpropyldisulfanyl)quinazolin-4-one.
What is the SMILES notation for 3-(3-methylphenyl)-2-(2-methylpropyldisulfanyl)quinazolin-4-one?
The canonical SMILES for 3-(3-methylphenyl)-2-(2-methylpropyldisulfanyl)quinazolin-4-one is Cc1cccc(-n2c(SSCC(C)C)nc3ccccc3c2=O)c1.
What is the InChIKey of 3-(3-methylphenyl)-2-(2-methylpropyldisulfanyl)quinazolin-4-one?
The InChIKey is GBESUYWWJCMQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS2/c1-13(2)12-23-24-19-20-17-10-5-4-9-16(17)18(22)21(19)15-8-6-7-14(3)11-15/h4-11,13H,12H2,1-3H3.
What are the key properties of 3-(3-methylphenyl)-2-(2-methylpropyldisulfanyl)quinazolin-4-one?
3-(3-methylphenyl)-2-(2-methylpropyldisulfanyl)quinazolin-4-one has a molecular weight of 356.52 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-2-(2-methylpropyldisulfanyl)quinazolin-4-one is sourced from PubChem (CID 135397836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).