3-(4,5-dihydro-1H-imidazol-2-yl)thioxanthen-9-one

C16H12N2OS — CID 10333875

IUPAC3-(4,5-dihydro-1H-imidazol-2-yl)thioxanthen-9-one
SMILESO=c1c2ccccc2sc2cc(C3=NCCN3)ccc12
InChIInChI=1S/C16H12N2OS/c19-15-11-3-1-2-4-13(11)20-14-9-10(5-6-12(14)15)16-17-7-8-18-16/h1-6,9H,7-8H2,(H,17,18)
InChIKeyZWOXMNDFYBZRKR-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.76
Rot. Bonds1

About 3-(4,5-dihydro-1H-imidazol-2-yl)thioxanthen-9-one

3-(4,5-dihydro-1H-imidazol-2-yl)thioxanthen-9-one (PubChem CID 10333875) has the molecular formula C16H12N2OS and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-(4,5-dihydro-1H-imidazol-2-yl)thioxanthen-9-one.

Molecular Properties

Compound Name3-(4,5-dihydro-1H-imidazol-2-yl)thioxanthen-9-one
PubChem CID10333875
Molecular FormulaC16H12N2OS
Molecular Weight280.35 g/mol
Exact Mass280.07
IUPAC Name3-(4,5-dihydro-1H-imidazol-2-yl)thioxanthen-9-one
SMILESO=c1c2ccccc2sc2cc(C3=NCCN3)ccc12
InChIInChI=1S/C16H12N2OS/c19-15-11-3-1-2-4-13(11)20-14-9-10(5-6-12(14)15)16-17-7-8-18-16/h1-6,9H,7-8H2,(H,17,18)
InChIKeyZWOXMNDFYBZRKR-UHFFFAOYSA-N
XLogP2.76
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-yl)thioxanthen-9-one?
The IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-yl)thioxanthen-9-one (CID 10333875) is 3-(4,5-dihydro-1H-imidazol-2-yl)thioxanthen-9-one.
What is the SMILES notation for 3-(4,5-dihydro-1H-imidazol-2-yl)thioxanthen-9-one?
The canonical SMILES for 3-(4,5-dihydro-1H-imidazol-2-yl)thioxanthen-9-one is O=c1c2ccccc2sc2cc(C3=NCCN3)ccc12.
What is the InChIKey of 3-(4,5-dihydro-1H-imidazol-2-yl)thioxanthen-9-one?
The InChIKey is ZWOXMNDFYBZRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2OS/c19-15-11-3-1-2-4-13(11)20-14-9-10(5-6-12(14)15)16-17-7-8-18-16/h1-6,9H,7-8H2,(H,17,18).
What are the key properties of 3-(4,5-dihydro-1H-imidazol-2-yl)thioxanthen-9-one?
3-(4,5-dihydro-1H-imidazol-2-yl)thioxanthen-9-one has a molecular weight of 280.35 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydro-1H-imidazol-2-yl)thioxanthen-9-one is sourced from PubChem (CID 10333875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).