6-oxo-4-N,11-N-diphenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-4,11-dicarbothioamide

C25H24N4OS2 — CID 4184924

IUPAC6-oxo-4-N,11-N-diphenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-4,11-dicarbothioamide
SMILESO=c1cc(C(=S)Nc2ccccc2)cc2n1CC1CC2CN(C(=S)Nc2ccccc2)C1
InChIInChI=1S/C25H24N4OS2/c30-23-13-18(24(31)26-20-7-3-1-4-8-20)12-22-19-11-17(15-29(22)23)14-28(16-19)25(32)27-21-9-5-2-6-10-21/h1-10,12-13,17,19H,11,14-16H2,(H,26,31)(H,27,32)
InChIKeyDYJCJTUPOBIZLI-UHFFFAOYSA-N
MW460.63 g/mol
LogP4.45
Rot. Bonds3

About 6-oxo-4-N,11-N-diphenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-4,11-dicarbothioamide

6-oxo-4-N,11-N-diphenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-4,11-dicarbothioamide (PubChem CID 4184924) has the molecular formula C25H24N4OS2 and a molecular weight of 460.63 g/mol. Its IUPAC name is 6-oxo-4-N,11-N-diphenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-4,11-dicarbothioamide.

Molecular Properties

Compound Name6-oxo-4-N,11-N-diphenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-4,11-dicarbothioamide
PubChem CID4184924
Molecular FormulaC25H24N4OS2
Molecular Weight460.63 g/mol
Exact Mass460.14
IUPAC Name6-oxo-4-N,11-N-diphenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-4,11-dicarbothioamide
SMILESO=c1cc(C(=S)Nc2ccccc2)cc2n1CC1CC2CN(C(=S)Nc2ccccc2)C1
InChIInChI=1S/C25H24N4OS2/c30-23-13-18(24(31)26-20-7-3-1-4-8-20)12-22-19-11-17(15-29(22)23)14-28(16-19)25(32)27-21-9-5-2-6-10-21/h1-10,12-13,17,19H,11,14-16H2,(H,26,31)(H,27,32)
InChIKeyDYJCJTUPOBIZLI-UHFFFAOYSA-N
XLogP4.45
TPSA49.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.63
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1S,9S)-6-oxo-N-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 765006
(1S,9S)-N-(3-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 40516348
(1R,9S)-N-(4-acetylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 133269059
6-oxo-N-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 3698056
methyl 4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]benzoate
CID 3827692
(1S,9R)-N-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 1489701
(1S,9S)-6-oxo-N-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 154809287
(1S,9S)-N-(4-ethoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 7064298
(1R,9R)-N-(4-ethoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 7064299
methyl 2-chloro-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]benzoate
CID 5298947
(1R,9R)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 40937753
(1S,9S)-6-oxo-N-(1-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 154808315

Frequently Asked Questions

What is the IUPAC name of 6-oxo-4-N,11-N-diphenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-4,11-dicarbothioamide?
The IUPAC name of 6-oxo-4-N,11-N-diphenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-4,11-dicarbothioamide (CID 4184924) is 6-oxo-4-N,11-N-diphenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-4,11-dicarbothioamide.
What is the SMILES notation for 6-oxo-4-N,11-N-diphenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-4,11-dicarbothioamide?
The canonical SMILES for 6-oxo-4-N,11-N-diphenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-4,11-dicarbothioamide is O=c1cc(C(=S)Nc2ccccc2)cc2n1CC1CC2CN(C(=S)Nc2ccccc2)C1.
What is the InChIKey of 6-oxo-4-N,11-N-diphenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-4,11-dicarbothioamide?
The InChIKey is DYJCJTUPOBIZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4OS2/c30-23-13-18(24(31)26-20-7-3-1-4-8-20)12-22-19-11-17(15-29(22)23)14-28(16-19)25(32)27-21-9-5-2-6-10-21/h1-10,12-13,17,19H,11,14-16H2,(H,26,31)(H,27,32).
What are the key properties of 6-oxo-4-N,11-N-diphenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-4,11-dicarbothioamide?
6-oxo-4-N,11-N-diphenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-4,11-dicarbothioamide has a molecular weight of 460.63 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-4-N,11-N-diphenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-4,11-dicarbothioamide is sourced from PubChem (CID 4184924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).