2-sulfanylidene-5-(trityliminomethyl)-1,3-diazinane-4,6-dione

C24H19N3O2S — CID 7358715

IUPAC2-sulfanylidene-5-(trityliminomethyl)-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1/C=N/C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H19N3O2S/c28-21-20(22(29)27-23(30)26-21)16-25-24(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16,20H,(H2,26,27,28,29,30)/b25-16+
InChIKeyGOAOSKOUJRMQHY-PCLIKHOPSA-N
MW413.50 g/mol
LogP3.20
Rot. Bonds5

About 2-sulfanylidene-5-(trityliminomethyl)-1,3-diazinane-4,6-dione

2-sulfanylidene-5-(trityliminomethyl)-1,3-diazinane-4,6-dione (PubChem CID 7358715) has the molecular formula C24H19N3O2S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-sulfanylidene-5-(trityliminomethyl)-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name2-sulfanylidene-5-(trityliminomethyl)-1,3-diazinane-4,6-dione
PubChem CID7358715
Molecular FormulaC24H19N3O2S
Molecular Weight413.50 g/mol
Exact Mass413.12
IUPAC Name2-sulfanylidene-5-(trityliminomethyl)-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1/C=N/C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H19N3O2S/c28-21-20(22(29)27-23(30)26-21)16-25-24(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16,20H,(H2,26,27,28,29,30)/b25-16+
InChIKeyGOAOSKOUJRMQHY-PCLIKHOPSA-N
XLogP3.20
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.20
H-Bond Donors ≤ 52
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 805159
5-(furan-2-ylmethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7317448
5-(cycloheptyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7596433
5-[[(2R)-butan-2-yl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6944525
5-[(4-phenylphenyl)iminomethyl]-1,3-diazinane-2,4,6-trione
CID 73333942
2,2,2-trifluoro-N-tritylethanimine
CID 141427840
5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7368213
4-[[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]benzoic acid
CID 7341313
5-[(3,4-dichlorophenyl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4120680
(5R,6S)-5,6-diphenyl-2-sulfanylidene-1,3-thiazinan-4-one
CID 94189298
1-benzyl-5-(2-phenylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7474534
5-(3-morpholin-4-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7530411

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-5-(trityliminomethyl)-1,3-diazinane-4,6-dione?
The IUPAC name of 2-sulfanylidene-5-(trityliminomethyl)-1,3-diazinane-4,6-dione (CID 7358715) is 2-sulfanylidene-5-(trityliminomethyl)-1,3-diazinane-4,6-dione.
What is the SMILES notation for 2-sulfanylidene-5-(trityliminomethyl)-1,3-diazinane-4,6-dione?
The canonical SMILES for 2-sulfanylidene-5-(trityliminomethyl)-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1/C=N/C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-sulfanylidene-5-(trityliminomethyl)-1,3-diazinane-4,6-dione?
The InChIKey is GOAOSKOUJRMQHY-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H19N3O2S/c28-21-20(22(29)27-23(30)26-21)16-25-24(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16,20H,(H2,26,27,28,29,30)/b25-16+.
What are the key properties of 2-sulfanylidene-5-(trityliminomethyl)-1,3-diazinane-4,6-dione?
2-sulfanylidene-5-(trityliminomethyl)-1,3-diazinane-4,6-dione has a molecular weight of 413.50 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-5-(trityliminomethyl)-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7358715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).