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

C23H18N2O2S — CID 134873628

IUPAC1-(N-methylanilino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione
SMILESCN(c1ccccc1)C12SC(=O)C1(c1ccccc1)C(=O)N2c1ccccc1
InChIInChI=1S/C23H18N2O2S/c1-24(18-13-7-3-8-14-18)23-22(21(27)28-23,17-11-5-2-6-12-17)20(26)25(23)19-15-9-4-10-16-19/h2-16H,1H3
InChIKeyVXODLPOVWABBOS-UHFFFAOYSA-N
MW386.48 g/mol
LogP4.03
Rot. Bonds4

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

1-(N-methylanilino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione (PubChem CID 134873628) has the molecular formula C23H18N2O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is 1-(N-methylanilino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione.

Molecular Properties

Compound Name1-(N-methylanilino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione
PubChem CID134873628
Molecular FormulaC23H18N2O2S
Molecular Weight386.48 g/mol
Exact Mass386.11
IUPAC Name1-(N-methylanilino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione
SMILESCN(c1ccccc1)C12SC(=O)C1(c1ccccc1)C(=O)N2c1ccccc1
InChIInChI=1S/C23H18N2O2S/c1-24(18-13-7-3-8-14-18)23-22(21(27)28-23,17-11-5-2-6-12-17)20(26)25(23)19-15-9-4-10-16-19/h2-16H,1H3
InChIKeyVXODLPOVWABBOS-UHFFFAOYSA-N
XLogP4.03
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 54.03
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'}

Analyze 1-(N-methylanilino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione with MolForge

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Related Compounds

Barbituric acid, 1,3,5-triphenyl-
CID 199868
7,8-Bis(diethylamino)-2,4,6-triphenyl-2,6-diazabicyclo[2.2.2]oct-7-ene-3,5-dione
CID 13584660
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
N-phenyl-diphenylbarbituric
CID 129671286
1-(Methylamino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione
CID 134873865
1-(Dimethylamino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione
CID 134873866
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-3,5,6-triphenyl-hexahydropyrimidin-2,4-dione, trans-
CID 13353740

Frequently Asked Questions

What is the IUPAC name of 1-(N-methylanilino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione?
The IUPAC name of 1-(N-methylanilino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione (CID 134873628) is 1-(N-methylanilino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione.
What is the SMILES notation for 1-(N-methylanilino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione?
The canonical SMILES for 1-(N-methylanilino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione is CN(c1ccccc1)C12SC(=O)C1(c1ccccc1)C(=O)N2c1ccccc1.
What is the InChIKey of 1-(N-methylanilino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione?
The InChIKey is VXODLPOVWABBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O2S/c1-24(18-13-7-3-8-14-18)23-22(21(27)28-23,17-11-5-2-6-12-17)20(26)25(23)19-15-9-4-10-16-19/h2-16H,1H3.
What are the key properties of 1-(N-methylanilino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione?
1-(N-methylanilino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione has a molecular weight of 386.48 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-methylanilino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione is sourced from PubChem (CID 134873628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).