3-[3-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione

C22H22N4O3S — CID 55997765

IUPAC3-[3-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
SMILESCc1ccc(Cn2c(SCCCN3C(=O)CNC3=O)nc3ccccc3c2=O)cc1
InChIInChI=1S/C22H22N4O3S/c1-15-7-9-16(10-8-15)14-26-20(28)17-5-2-3-6-18(17)24-22(26)30-12-4-11-25-19(27)13-23-21(25)29/h2-3,5-10H,4,11-14H2,1H3,(H,23,29)
InChIKeyNAHRCWDVTCTYNV-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.79
Rot. Bonds7

About 3-[3-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione

3-[3-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione (PubChem CID 55997765) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 3-[3-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[3-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
PubChem CID55997765
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name3-[3-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
SMILESCc1ccc(Cn2c(SCCCN3C(=O)CNC3=O)nc3ccccc3c2=O)cc1
InChIInChI=1S/C22H22N4O3S/c1-15-7-9-16(10-8-15)14-26-20(28)17-5-2-3-6-18(17)24-22(26)30-12-4-11-25-19(27)13-23-21(25)29/h2-3,5-10H,4,11-14H2,1H3,(H,23,29)
InChIKeyNAHRCWDVTCTYNV-UHFFFAOYSA-N
XLogP2.79
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione with MolForge

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Related Compounds

3-[(4-methylphenyl)methyl]-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
CID 7265161
3-[3-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
CID 55857102
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-benzyl-2-(3-phenylpropylsulfanyl)quinazolin-4-one
CID 7855351
3-[3-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
CID 55856071
3-[3-[6-bromo-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
CID 55857104
3-[(4-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 2609185
2-ethylsulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one
CID 2086040
3-[2-(1-benzyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]imidazolidine-2,4-dione
CID 38864746
3-benzyl-2-(3-phenoxypropylsulfanyl)quinazolin-4-one
CID 7626724
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 18098591

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[3-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione (CID 55997765) is 3-[3-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[3-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[3-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione is Cc1ccc(Cn2c(SCCCN3C(=O)CNC3=O)nc3ccccc3c2=O)cc1.
What is the InChIKey of 3-[3-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione?
The InChIKey is NAHRCWDVTCTYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-15-7-9-16(10-8-15)14-26-20(28)17-5-2-3-6-18(17)24-22(26)30-12-4-11-25-19(27)13-23-21(25)29/h2-3,5-10H,4,11-14H2,1H3,(H,23,29).
What are the key properties of 3-[3-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione?
3-[3-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione has a molecular weight of 422.51 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione is sourced from PubChem (CID 55997765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).