1-benzyl-5-[[(1R)-1-phenylethyl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione

C20H19N3O2S — CID 7461293

IUPAC1-benzyl-5-[[(1R)-1-phenylethyl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC[C@@H](/N=C/C1C(=O)NC(=S)N(Cc2ccccc2)C1=O)c1ccccc1
InChIInChI=1S/C20H19N3O2S/c1-14(16-10-6-3-7-11-16)21-12-17-18(24)22-20(26)23(19(17)25)13-15-8-4-2-5-9-15/h2-12,14,17H,13H2,1H3,(H,22,24,26)/b21-12+/t14-,17?/m1/s1
InChIKeyGYIRRAGMWPUTIX-PSQLRJQPSA-N
MW365.46 g/mol
LogP2.88
Rot. Bonds5

About 1-benzyl-5-[[(1R)-1-phenylethyl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-benzyl-5-[[(1R)-1-phenylethyl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7461293) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 1-benzyl-5-[[(1R)-1-phenylethyl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-benzyl-5-[[(1R)-1-phenylethyl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7461293
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name1-benzyl-5-[[(1R)-1-phenylethyl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC[C@@H](/N=C/C1C(=O)NC(=S)N(Cc2ccccc2)C1=O)c1ccccc1
InChIInChI=1S/C20H19N3O2S/c1-14(16-10-6-3-7-11-16)21-12-17-18(24)22-20(26)23(19(17)25)13-15-8-4-2-5-9-15/h2-12,14,17H,13H2,1H3,(H,22,24,26)/b21-12+/t14-,17?/m1/s1
InChIKeyGYIRRAGMWPUTIX-PSQLRJQPSA-N
XLogP2.88
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[[(1R)-1-phenylethyl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-benzyl-5-[[(1R)-1-phenylethyl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7461293) is 1-benzyl-5-[[(1R)-1-phenylethyl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-benzyl-5-[[(1R)-1-phenylethyl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-benzyl-5-[[(1R)-1-phenylethyl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is C[C@@H](/N=C/C1C(=O)NC(=S)N(Cc2ccccc2)C1=O)c1ccccc1.
What is the InChIKey of 1-benzyl-5-[[(1R)-1-phenylethyl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is GYIRRAGMWPUTIX-PSQLRJQPSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-14(16-10-6-3-7-11-16)21-12-17-18(24)22-20(26)23(19(17)25)13-15-8-4-2-5-9-15/h2-12,14,17H,13H2,1H3,(H,22,24,26)/b21-12+/t14-,17?/m1/s1.
What are the key properties of 1-benzyl-5-[[(1R)-1-phenylethyl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-benzyl-5-[[(1R)-1-phenylethyl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 365.46 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[[(1R)-1-phenylethyl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7461293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).