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

C17H14N2O2S — CID 134873865

IUPAC1-(methylamino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione
SMILESCNC12SC(=O)C1(c1ccccc1)C(=O)N2c1ccccc1
InChIInChI=1S/C17H14N2O2S/c1-18-17-16(15(21)22-17,12-8-4-2-5-9-12)14(20)19(17)13-10-6-3-7-11-13/h2-11,18H,1H3
InChIKeyJRCOLJBZRKBUEL-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.12
Rot. Bonds3

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

1-(methylamino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione (PubChem CID 134873865) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 1-(methylamino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione.

Molecular Properties

Compound Name1-(methylamino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione
PubChem CID134873865
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Name1-(methylamino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione
SMILESCNC12SC(=O)C1(c1ccccc1)C(=O)N2c1ccccc1
InChIInChI=1S/C17H14N2O2S/c1-18-17-16(15(21)22-17,12-8-4-2-5-9-12)14(20)19(17)13-10-6-3-7-11-13/h2-11,18H,1H3
InChIKeyJRCOLJBZRKBUEL-UHFFFAOYSA-N
XLogP2.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.12
H-Bond Donors ≤ 51
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

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-(N-methylanilino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione
CID 134873628
1-(Dimethylamino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione
CID 134873866
5-Octyl-1,5-diphenyl-1,3-diazinane-2,4,6-trione
CID 18408746
N-butyl-3-oxo-1,2-diphenyl-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 59688475
5-Benzyl-5-methyl-1-phenyl-1,3-diazinane-2,4,6-trione
CID 121307587
(5S)-5-benzyl-5-methyl-1-phenyl-1,3-diazinane-2,4,6-trione
CID 130279029
5-[[4-(Dimethylamino)phenyl]methyl]-1-phenyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione
CID 15536368
1-[4-(2-Oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-[(1-phenylcyclobutyl)methyl]urea
CID 56285182
3,5-Diphenyl-1,3-diazinane-2,4-dione
CID 62882792
5-Ethyl-1,5-diphenyl-1,3-diazinane-2,4,6-trione
CID 85548623

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione?
The IUPAC name of 1-(methylamino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione (CID 134873865) is 1-(methylamino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione.
What is the SMILES notation for 1-(methylamino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione?
The canonical SMILES for 1-(methylamino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione is CNC12SC(=O)C1(c1ccccc1)C(=O)N2c1ccccc1.
What is the InChIKey of 1-(methylamino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione?
The InChIKey is JRCOLJBZRKBUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c1-18-17-16(15(21)22-17,12-8-4-2-5-9-12)14(20)19(17)13-10-6-3-7-11-13/h2-11,18H,1H3.
What are the key properties of 1-(methylamino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione?
1-(methylamino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione has a molecular weight of 310.38 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-4,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexane-3,5-dione is sourced from PubChem (CID 134873865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).