5,5-di(cyclohexa-2,4-dien-1-yl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H20N2O2S — CID 15532931

IUPAC5,5-di(cyclohexa-2,4-dien-1-yl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(C2C=CC=CC2)(C2C=CC=CC2)C(=O)N(C)C1=S
InChIInChI=1S/C18H20N2O2S/c1-19-15(21)18(13-9-5-3-6-10-13,14-11-7-4-8-12-14)16(22)20(2)17(19)23/h3-9,11,13-14H,10,12H2,1-2H3
InChIKeyIJEOVZBBJOLEFV-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.45
Rot. Bonds2

About 5,5-di(cyclohexa-2,4-dien-1-yl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5,5-di(cyclohexa-2,4-dien-1-yl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 15532931) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 5,5-di(cyclohexa-2,4-dien-1-yl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5,5-di(cyclohexa-2,4-dien-1-yl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID15532931
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name5,5-di(cyclohexa-2,4-dien-1-yl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(C2C=CC=CC2)(C2C=CC=CC2)C(=O)N(C)C1=S
InChIInChI=1S/C18H20N2O2S/c1-19-15(21)18(13-9-5-3-6-10-13,14-11-7-4-8-12-14)16(22)20(2)17(19)23/h3-9,11,13-14H,10,12H2,1-2H3
InChIKeyIJEOVZBBJOLEFV-UHFFFAOYSA-N
XLogP2.45
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.45
H-Bond Donors ≤ 50
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

5,5-di(cyclohepta-2,4-dien-1-yl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 15532933
5-cyclohexa-2,4-dien-1-yl-1,3,5-trimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 15532916
1,3,5,5-tetramethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 12636592
5-[1,3,3-tri(cyclohexa-2,4-dien-1-yl)cyclopentyl]cyclohexa-1,3-diene
CID 173375815
5-ethyl-1,3,5-trimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 15532914
1-[(1S)-cyclohexa-2,4-dien-1-yl]-2,4-dimethyl-1,2,4-triazolidine-3,5-dione
CID 163304623
(2R,4S)-6-bromo-2-cyclohexa-2,4-dien-1-yl-2,3'-dimethyl-2'-methylsulfanylspiro[3H-chromene-4,5'-imidazole]-4'-one
CID 70238346
2-(2-cyclohexa-2,4-dien-1-yl-6-hydroxy-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone
CID 71128625
2-cyclohexa-2,4-dien-1-yl-1-cyclopentyl-2-methylazetidine
CID 141153074
(3aS,7aR)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11030173
5-(2-bicyclo[2.2.1]hept-5-enylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5171211
3-cyclohexa-2,4-dien-1-yl-1,5-dimethylpyrazole
CID 89066192

Frequently Asked Questions

What is the IUPAC name of 5,5-di(cyclohexa-2,4-dien-1-yl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5,5-di(cyclohexa-2,4-dien-1-yl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 15532931) is 5,5-di(cyclohexa-2,4-dien-1-yl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5,5-di(cyclohexa-2,4-dien-1-yl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5,5-di(cyclohexa-2,4-dien-1-yl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)C(C2C=CC=CC2)(C2C=CC=CC2)C(=O)N(C)C1=S.
What is the InChIKey of 5,5-di(cyclohexa-2,4-dien-1-yl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is IJEOVZBBJOLEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-19-15(21)18(13-9-5-3-6-10-13,14-11-7-4-8-12-14)16(22)20(2)17(19)23/h3-9,11,13-14H,10,12H2,1-2H3.
What are the key properties of 5,5-di(cyclohexa-2,4-dien-1-yl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5,5-di(cyclohexa-2,4-dien-1-yl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 328.44 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-di(cyclohexa-2,4-dien-1-yl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 15532931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).