5-benzyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C11H10N2O2S — CID 3503374

IUPAC5-benzyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1Cc1ccccc1
InChIInChI=1S/C11H10N2O2S/c14-9-8(10(15)13-11(16)12-9)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,12,13,14,15,16)
InChIKeyAENHELBNWFOSNH-UHFFFAOYSA-N
MW234.28 g/mol
LogP0.38
Rot. Bonds2

About 5-benzyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-benzyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3503374) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 5-benzyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-benzyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3503374
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name5-benzyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1Cc1ccccc1
InChIInChI=1S/C11H10N2O2S/c14-9-8(10(15)13-11(16)12-9)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,12,13,14,15,16)
InChIKeyAENHELBNWFOSNH-UHFFFAOYSA-N
XLogP0.38
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Phenobarbital
CID 4763
Phenallymal
CID 8274
Phenylmethylbarbituric acid
CID 66160
5-Benzyl-1,3-diazinane-2,4,6-trione
CID 260790
5-Ethyldihydro-5-phenyl-2-thioxopyrimidine-4,6(1H,5H)-dione
CID 3033297
Benzylbutylbarbiturate
CID 48575
5-Benzylidene-2-thioxodihydropyrimidine-4,6(1h,5h)-dione
CID 708284
5-Ethyldihydro-2-thioxo-5-(p-tolyl)pyrimidine-4,6(1H,5H)-dione
CID 2724150
5-Benzyl-5-octyl-1,3-diazinane-2,4,6-trione
CID 71459396
Pyrimidine-4,6-dione, hexahydro-4-(3-phenyl-2-propenyl)-2-thioxo-
CID 1067804
5-Phenyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 805159
6-Phenyl-2-sulfanylidene-1,3-diazinan-4-one
CID 2900470

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-benzyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3503374) is 5-benzyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-benzyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-benzyl-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1Cc1ccccc1.
What is the InChIKey of 5-benzyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is AENHELBNWFOSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c14-9-8(10(15)13-11(16)12-9)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,12,13,14,15,16).
What are the key properties of 5-benzyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-benzyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 234.28 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3503374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).