3-phenyl-5a,6,7,8,9,9a-hexahydro-2H-[1,3,5]thiadiazino[3,2-a]benzimidazol-4-one

C15H17N3OS — CID 15448343

IUPAC3-phenyl-5a,6,7,8,9,9a-hexahydro-2H-[1,3,5]thiadiazino[3,2-a]benzimidazol-4-one
SMILESO=C1N(c2ccccc2)CSC2=NC3CCCCC3N12
InChIInChI=1S/C15H17N3OS/c19-15-17(11-6-2-1-3-7-11)10-20-14-16-12-8-4-5-9-13(12)18(14)15/h1-3,6-7,12-13H,4-5,8-10H2
InChIKeyHIHWTFQDFJDFHK-UHFFFAOYSA-N
MW287.39 g/mol
LogP3.30
Rot. Bonds1

About 3-phenyl-5a,6,7,8,9,9a-hexahydro-2H-[1,3,5]thiadiazino[3,2-a]benzimidazol-4-one

3-phenyl-5a,6,7,8,9,9a-hexahydro-2H-[1,3,5]thiadiazino[3,2-a]benzimidazol-4-one (PubChem CID 15448343) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 3-phenyl-5a,6,7,8,9,9a-hexahydro-2H-[1,3,5]thiadiazino[3,2-a]benzimidazol-4-one.

Molecular Properties

Compound Name3-phenyl-5a,6,7,8,9,9a-hexahydro-2H-[1,3,5]thiadiazino[3,2-a]benzimidazol-4-one
PubChem CID15448343
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name3-phenyl-5a,6,7,8,9,9a-hexahydro-2H-[1,3,5]thiadiazino[3,2-a]benzimidazol-4-one
SMILESO=C1N(c2ccccc2)CSC2=NC3CCCCC3N12
InChIInChI=1S/C15H17N3OS/c19-15-17(11-6-2-1-3-7-11)10-20-14-16-12-8-4-5-9-13(12)18(14)15/h1-3,6-7,12-13H,4-5,8-10H2
InChIKeyHIHWTFQDFJDFHK-UHFFFAOYSA-N
XLogP3.30
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5a,6,7,8,9,9a-hexahydro-2H-[1,3,5]thiadiazino[3,2-a]benzimidazol-4-one?
The IUPAC name of 3-phenyl-5a,6,7,8,9,9a-hexahydro-2H-[1,3,5]thiadiazino[3,2-a]benzimidazol-4-one (CID 15448343) is 3-phenyl-5a,6,7,8,9,9a-hexahydro-2H-[1,3,5]thiadiazino[3,2-a]benzimidazol-4-one.
What is the SMILES notation for 3-phenyl-5a,6,7,8,9,9a-hexahydro-2H-[1,3,5]thiadiazino[3,2-a]benzimidazol-4-one?
The canonical SMILES for 3-phenyl-5a,6,7,8,9,9a-hexahydro-2H-[1,3,5]thiadiazino[3,2-a]benzimidazol-4-one is O=C1N(c2ccccc2)CSC2=NC3CCCCC3N12.
What is the InChIKey of 3-phenyl-5a,6,7,8,9,9a-hexahydro-2H-[1,3,5]thiadiazino[3,2-a]benzimidazol-4-one?
The InChIKey is HIHWTFQDFJDFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c19-15-17(11-6-2-1-3-7-11)10-20-14-16-12-8-4-5-9-13(12)18(14)15/h1-3,6-7,12-13H,4-5,8-10H2.
What are the key properties of 3-phenyl-5a,6,7,8,9,9a-hexahydro-2H-[1,3,5]thiadiazino[3,2-a]benzimidazol-4-one?
3-phenyl-5a,6,7,8,9,9a-hexahydro-2H-[1,3,5]thiadiazino[3,2-a]benzimidazol-4-one has a molecular weight of 287.39 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5a,6,7,8,9,9a-hexahydro-2H-[1,3,5]thiadiazino[3,2-a]benzimidazol-4-one is sourced from PubChem (CID 15448343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).