(5S,9S)-6,8-diphenyl-6,8-diazatricyclo[7.3.0.01,5]dodecane-7-thione

C22H24N2S — CID 102358261

IUPAC(5S,9S)-6,8-diphenyl-6,8-diazatricyclo[7.3.0.01,5]dodecane-7-thione
SMILESS=C1N(c2ccccc2)[C@H]2CCCC23CCC[C@@H]3N1c1ccccc1
InChIInChI=1S/C22H24N2S/c25-21-23(17-9-3-1-4-10-17)19-13-7-15-22(19)16-8-14-20(22)24(21)18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-16H2/t19-,20-,22?/m0/s1
InChIKeyXADROXOIYCZCGE-ZDOMSUIMSA-N
MW348.51 g/mol
LogP5.39
Rot. Bonds2

About (5S,9S)-6,8-diphenyl-6,8-diazatricyclo[7.3.0.01,5]dodecane-7-thione

(5S,9S)-6,8-diphenyl-6,8-diazatricyclo[7.3.0.01,5]dodecane-7-thione (PubChem CID 102358261) has the molecular formula C22H24N2S and a molecular weight of 348.51 g/mol. Its IUPAC name is (5S,9S)-6,8-diphenyl-6,8-diazatricyclo[7.3.0.01,5]dodecane-7-thione.

Molecular Properties

Compound Name(5S,9S)-6,8-diphenyl-6,8-diazatricyclo[7.3.0.01,5]dodecane-7-thione
PubChem CID102358261
Molecular FormulaC22H24N2S
Molecular Weight348.51 g/mol
Exact Mass348.17
IUPAC Name(5S,9S)-6,8-diphenyl-6,8-diazatricyclo[7.3.0.01,5]dodecane-7-thione
SMILESS=C1N(c2ccccc2)[C@H]2CCCC23CCC[C@@H]3N1c1ccccc1
InChIInChI=1S/C22H24N2S/c25-21-23(17-9-3-1-4-10-17)19-13-7-15-22(19)16-8-14-20(22)24(21)18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-16H2/t19-,20-,22?/m0/s1
InChIKeyXADROXOIYCZCGE-ZDOMSUIMSA-N
XLogP5.39
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.51
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (5S,9S)-6,8-diphenyl-6,8-diazatricyclo[7.3.0.01,5]dodecane-7-thione?
The IUPAC name of (5S,9S)-6,8-diphenyl-6,8-diazatricyclo[7.3.0.01,5]dodecane-7-thione (CID 102358261) is (5S,9S)-6,8-diphenyl-6,8-diazatricyclo[7.3.0.01,5]dodecane-7-thione.
What is the SMILES notation for (5S,9S)-6,8-diphenyl-6,8-diazatricyclo[7.3.0.01,5]dodecane-7-thione?
The canonical SMILES for (5S,9S)-6,8-diphenyl-6,8-diazatricyclo[7.3.0.01,5]dodecane-7-thione is S=C1N(c2ccccc2)[C@H]2CCCC23CCC[C@@H]3N1c1ccccc1.
What is the InChIKey of (5S,9S)-6,8-diphenyl-6,8-diazatricyclo[7.3.0.01,5]dodecane-7-thione?
The InChIKey is XADROXOIYCZCGE-ZDOMSUIMSA-N. The full InChI is InChI=1S/C22H24N2S/c25-21-23(17-9-3-1-4-10-17)19-13-7-15-22(19)16-8-14-20(22)24(21)18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-16H2/t19-,20-,22?/m0/s1.
What are the key properties of (5S,9S)-6,8-diphenyl-6,8-diazatricyclo[7.3.0.01,5]dodecane-7-thione?
(5S,9S)-6,8-diphenyl-6,8-diazatricyclo[7.3.0.01,5]dodecane-7-thione has a molecular weight of 348.51 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-6,8-diphenyl-6,8-diazatricyclo[7.3.0.01,5]dodecane-7-thione is sourced from PubChem (CID 102358261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).