5-benzyl-1-methyl-5-(4-methylphenyl)sulfanyl-3-phenyl-1,3-diazinane-2,4,6-trione

C25H22N2O3S — CID 118199494

IUPAC5-benzyl-1-methyl-5-(4-methylphenyl)sulfanyl-3-phenyl-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(SC2(Cc3ccccc3)C(=O)N(C)C(=O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C25H22N2O3S/c1-18-13-15-21(16-14-18)31-25(17-19-9-5-3-6-10-19)22(28)26(2)24(30)27(23(25)29)20-11-7-4-8-12-20/h3-16H,17H2,1-2H3
InChIKeyOZCMESXPHFJYCM-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.69
Rot. Bonds5

About 5-benzyl-1-methyl-5-(4-methylphenyl)sulfanyl-3-phenyl-1,3-diazinane-2,4,6-trione

5-benzyl-1-methyl-5-(4-methylphenyl)sulfanyl-3-phenyl-1,3-diazinane-2,4,6-trione (PubChem CID 118199494) has the molecular formula C25H22N2O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is 5-benzyl-1-methyl-5-(4-methylphenyl)sulfanyl-3-phenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-benzyl-1-methyl-5-(4-methylphenyl)sulfanyl-3-phenyl-1,3-diazinane-2,4,6-trione
PubChem CID118199494
Molecular FormulaC25H22N2O3S
Molecular Weight430.53 g/mol
Exact Mass430.14
IUPAC Name5-benzyl-1-methyl-5-(4-methylphenyl)sulfanyl-3-phenyl-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(SC2(Cc3ccccc3)C(=O)N(C)C(=O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C25H22N2O3S/c1-18-13-15-21(16-14-18)31-25(17-19-9-5-3-6-10-19)22(28)26(2)24(30)27(23(25)29)20-11-7-4-8-12-20/h3-16H,17H2,1-2H3
InChIKeyOZCMESXPHFJYCM-UHFFFAOYSA-N
XLogP4.69
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-methyl-5-(4-methylphenyl)sulfanyl-3-phenyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-benzyl-1-methyl-5-(4-methylphenyl)sulfanyl-3-phenyl-1,3-diazinane-2,4,6-trione (CID 118199494) is 5-benzyl-1-methyl-5-(4-methylphenyl)sulfanyl-3-phenyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-benzyl-1-methyl-5-(4-methylphenyl)sulfanyl-3-phenyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-benzyl-1-methyl-5-(4-methylphenyl)sulfanyl-3-phenyl-1,3-diazinane-2,4,6-trione is Cc1ccc(SC2(Cc3ccccc3)C(=O)N(C)C(=O)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of 5-benzyl-1-methyl-5-(4-methylphenyl)sulfanyl-3-phenyl-1,3-diazinane-2,4,6-trione?
The InChIKey is OZCMESXPHFJYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3S/c1-18-13-15-21(16-14-18)31-25(17-19-9-5-3-6-10-19)22(28)26(2)24(30)27(23(25)29)20-11-7-4-8-12-20/h3-16H,17H2,1-2H3.
What are the key properties of 5-benzyl-1-methyl-5-(4-methylphenyl)sulfanyl-3-phenyl-1,3-diazinane-2,4,6-trione?
5-benzyl-1-methyl-5-(4-methylphenyl)sulfanyl-3-phenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 430.53 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-methyl-5-(4-methylphenyl)sulfanyl-3-phenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 118199494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).