1-benzyl-5-phenyl-5-sulfanyl-1,3-diazinane-2,4,6-trione

C17H14N2O3S — CID 22149443

IUPAC1-benzyl-5-phenyl-5-sulfanyl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(S)(c2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C17H14N2O3S/c20-14-17(23,13-9-5-2-6-10-13)15(21)19(16(22)18-14)11-12-7-3-1-4-8-12/h1-10,23H,11H2,(H,18,20,22)
InChIKeyVWDIVHNAODKQCW-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.09
Rot. Bonds3

About 1-benzyl-5-phenyl-5-sulfanyl-1,3-diazinane-2,4,6-trione

1-benzyl-5-phenyl-5-sulfanyl-1,3-diazinane-2,4,6-trione (PubChem CID 22149443) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 1-benzyl-5-phenyl-5-sulfanyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-benzyl-5-phenyl-5-sulfanyl-1,3-diazinane-2,4,6-trione
PubChem CID22149443
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name1-benzyl-5-phenyl-5-sulfanyl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(S)(c2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C17H14N2O3S/c20-14-17(23,13-9-5-2-6-10-13)15(21)19(16(22)18-14)11-12-7-3-1-4-8-12/h1-10,23H,11H2,(H,18,20,22)
InChIKeyVWDIVHNAODKQCW-UHFFFAOYSA-N
XLogP2.09
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-ethyl-1-(methoxymethyl)-5-phenyl-1,3-diazinane-2,4,6-trione
CID 38988304
(5S)-3-benzyl-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 51463779
1-[(4-ethylphenyl)methyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 106901068
3-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propanoic acid
CID 67864262
3-benzyl-5,5-diethylimidazolidine-2,4-dione
CID 7181081
3-benzyl-5,5-diphenyl-1,3-oxazolidine-2,4-dione
CID 10904013
1-[2-(diethylamino)ethyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
CID 14414
3-[(4-methylphenyl)methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 4810451
5-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)pentanoyl chloride
CID 19975168
(5S)-5-benzyl-3-[(4-methylphenyl)methyl]-5-phenylimidazolidine-2,4-dione
CID 7240287
1,4-dibenzyl-6-ethyl-6-phenyl-1,4-diazepane-5,7-dione
CID 11971389
(3R)-1-benzyl-3-methyl-3-phenylpyrrolidine-2,5-dione
CID 102187715

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-phenyl-5-sulfanyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-benzyl-5-phenyl-5-sulfanyl-1,3-diazinane-2,4,6-trione (CID 22149443) is 1-benzyl-5-phenyl-5-sulfanyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-benzyl-5-phenyl-5-sulfanyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-benzyl-5-phenyl-5-sulfanyl-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(S)(c2ccccc2)C(=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-phenyl-5-sulfanyl-1,3-diazinane-2,4,6-trione?
The InChIKey is VWDIVHNAODKQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c20-14-17(23,13-9-5-2-6-10-13)15(21)19(16(22)18-14)11-12-7-3-1-4-8-12/h1-10,23H,11H2,(H,18,20,22).
What are the key properties of 1-benzyl-5-phenyl-5-sulfanyl-1,3-diazinane-2,4,6-trione?
1-benzyl-5-phenyl-5-sulfanyl-1,3-diazinane-2,4,6-trione has a molecular weight of 326.38 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-phenyl-5-sulfanyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 22149443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).