5-benzyl-2-phenyl-1,3,5-thiadiazocane-4,6-dione

C18H18N2O2S — CID 134172463

IUPAC5-benzyl-2-phenyl-1,3,5-thiadiazocane-4,6-dione
SMILESO=C1CCSC(c2ccccc2)NC(=O)N1Cc1ccccc1
InChIInChI=1S/C18H18N2O2S/c21-16-11-12-23-17(15-9-5-2-6-10-15)19-18(22)20(16)13-14-7-3-1-4-8-14/h1-10,17H,11-13H2,(H,19,22)
InChIKeyLLGUSHJVXCBATA-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.56
Rot. Bonds3

About 5-benzyl-2-phenyl-1,3,5-thiadiazocane-4,6-dione

5-benzyl-2-phenyl-1,3,5-thiadiazocane-4,6-dione (PubChem CID 134172463) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 5-benzyl-2-phenyl-1,3,5-thiadiazocane-4,6-dione.

Molecular Properties

Compound Name5-benzyl-2-phenyl-1,3,5-thiadiazocane-4,6-dione
PubChem CID134172463
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name5-benzyl-2-phenyl-1,3,5-thiadiazocane-4,6-dione
SMILESO=C1CCSC(c2ccccc2)NC(=O)N1Cc1ccccc1
InChIInChI=1S/C18H18N2O2S/c21-16-11-12-23-17(15-9-5-2-6-10-15)19-18(22)20(16)13-14-7-3-1-4-8-14/h1-10,17H,11-13H2,(H,19,22)
InChIKeyLLGUSHJVXCBATA-UHFFFAOYSA-N
XLogP3.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-phenyl-1,3,5-thiadiazocane-4,6-dione?
The IUPAC name of 5-benzyl-2-phenyl-1,3,5-thiadiazocane-4,6-dione (CID 134172463) is 5-benzyl-2-phenyl-1,3,5-thiadiazocane-4,6-dione.
What is the SMILES notation for 5-benzyl-2-phenyl-1,3,5-thiadiazocane-4,6-dione?
The canonical SMILES for 5-benzyl-2-phenyl-1,3,5-thiadiazocane-4,6-dione is O=C1CCSC(c2ccccc2)NC(=O)N1Cc1ccccc1.
What is the InChIKey of 5-benzyl-2-phenyl-1,3,5-thiadiazocane-4,6-dione?
The InChIKey is LLGUSHJVXCBATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c21-16-11-12-23-17(15-9-5-2-6-10-15)19-18(22)20(16)13-14-7-3-1-4-8-14/h1-10,17H,11-13H2,(H,19,22).
What are the key properties of 5-benzyl-2-phenyl-1,3,5-thiadiazocane-4,6-dione?
5-benzyl-2-phenyl-1,3,5-thiadiazocane-4,6-dione has a molecular weight of 326.42 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-phenyl-1,3,5-thiadiazocane-4,6-dione is sourced from PubChem (CID 134172463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).