1-(dimethylamino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione

C18H16N2O2S — CID 134873866

IUPAC1-(dimethylamino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione
SMILESCN(C)C12SC(=O)C1(c1ccccc1)C(=O)N2c1ccccc1
InChIInChI=1S/C18H16N2O2S/c1-19(2)18-17(16(22)23-18,13-9-5-3-6-10-13)15(21)20(18)14-11-7-4-8-12-14/h3-12H,1-2H3
InChIKeyJQXAQTNIRRKYLL-UHFFFAOYSA-N
MW324.41 g/mol
LogP2.46
Rot. Bonds3

About 1-(dimethylamino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione

1-(dimethylamino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione (PubChem CID 134873866) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 1-(dimethylamino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione.

Molecular Properties

Compound Name1-(dimethylamino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione
PubChem CID134873866
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name1-(dimethylamino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione
SMILESCN(C)C12SC(=O)C1(c1ccccc1)C(=O)N2c1ccccc1
InChIInChI=1S/C18H16N2O2S/c1-19(2)18-17(16(22)23-18,13-9-5-3-6-10-13)15(21)20(18)14-11-7-4-8-12-14/h3-12H,1-2H3
InChIKeyJQXAQTNIRRKYLL-UHFFFAOYSA-N
XLogP2.46
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Vmazdkxfcacjqx-xnuqmynasa-
CID 13676212
2-[2-(Diethylamino)but-1-enylidene]-1,3,5-triphenyl-1,3-diazinane-4,6-dione
CID 13676213
5-[(Z)-1-(diethylamino)prop-1-enyl]-2-methylidene-1,3,5-triphenyl-1,3-diazinane-4,6-dione
CID 13676211
(1S,4R)-4-methyl-1,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one
CID 101116596
1-(N-methylanilino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione
CID 134873628
1-(Methylamino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione
CID 134873865
7,8-Bis(diethylamino)-1-ethylsulfanyl-2,4,6-triphenyl-2,6-diazabicyclo[2.2.2]oct-7-ene-3,5-dione
CID 134875931
4-Benzyl-7,8-bis(diethylamino)-1-ethylsulfanyl-2,6-diphenyl-2,6-diazabicyclo[2.2.2]oct-7-ene-3,5-dione
CID 134875932
S-[(2S,3R)-3-methyl-4-oxo-1,2,3-triphenylazetidin-2-yl] ethanethioate
CID 139180441
1-Methyl-5-phenyl-5-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
CID 102401221
2-Thia-6-azabicyclo[2.2.0]hexan-5-one, 4-methyl-1,6-diphenyl-
CID 10978890
5-Octyl-1,5-diphenyl-1,3-diazinane-2,4,6-trione
CID 18408746

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione?
The IUPAC name of 1-(dimethylamino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione (CID 134873866) is 1-(dimethylamino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione.
What is the SMILES notation for 1-(dimethylamino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione?
The canonical SMILES for 1-(dimethylamino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione is CN(C)C12SC(=O)C1(c1ccccc1)C(=O)N2c1ccccc1.
What is the InChIKey of 1-(dimethylamino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione?
The InChIKey is JQXAQTNIRRKYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-19(2)18-17(16(22)23-18,13-9-5-3-6-10-13)15(21)20(18)14-11-7-4-8-12-14/h3-12H,1-2H3.
What are the key properties of 1-(dimethylamino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione?
1-(dimethylamino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione has a molecular weight of 324.41 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione is sourced from PubChem (CID 134873866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).