4-(imidazol-1-ylmethyl)thioxanthen-9-one

C17H12N2OS — CID 46867543

IUPAC4-(imidazol-1-ylmethyl)thioxanthen-9-one
SMILESO=c1c2ccccc2sc2c(Cn3ccnc3)cccc12
InChIInChI=1S/C17H12N2OS/c20-16-13-5-1-2-7-15(13)21-17-12(4-3-6-14(16)17)10-19-9-8-18-11-19/h1-9,11H,10H2
InChIKeyQHPHZBRQVQYOFQ-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.66
Rot. Bonds2

About 4-(imidazol-1-ylmethyl)thioxanthen-9-one

4-(imidazol-1-ylmethyl)thioxanthen-9-one (PubChem CID 46867543) has the molecular formula C17H12N2OS and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-(imidazol-1-ylmethyl)thioxanthen-9-one.

Molecular Properties

Compound Name4-(imidazol-1-ylmethyl)thioxanthen-9-one
PubChem CID46867543
Molecular FormulaC17H12N2OS
Molecular Weight292.36 g/mol
Exact Mass292.07
IUPAC Name4-(imidazol-1-ylmethyl)thioxanthen-9-one
SMILESO=c1c2ccccc2sc2c(Cn3ccnc3)cccc12
InChIInChI=1S/C17H12N2OS/c20-16-13-5-1-2-7-15(13)21-17-12(4-3-6-14(16)17)10-19-9-8-18-11-19/h1-9,11H,10H2
InChIKeyQHPHZBRQVQYOFQ-UHFFFAOYSA-N
XLogP3.66
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.66
H-Bond Donors ≤ 50
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 4-(imidazol-1-ylmethyl)thioxanthen-9-one?
The IUPAC name of 4-(imidazol-1-ylmethyl)thioxanthen-9-one (CID 46867543) is 4-(imidazol-1-ylmethyl)thioxanthen-9-one.
What is the SMILES notation for 4-(imidazol-1-ylmethyl)thioxanthen-9-one?
The canonical SMILES for 4-(imidazol-1-ylmethyl)thioxanthen-9-one is O=c1c2ccccc2sc2c(Cn3ccnc3)cccc12.
What is the InChIKey of 4-(imidazol-1-ylmethyl)thioxanthen-9-one?
The InChIKey is QHPHZBRQVQYOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2OS/c20-16-13-5-1-2-7-15(13)21-17-12(4-3-6-14(16)17)10-19-9-8-18-11-19/h1-9,11H,10H2.
What are the key properties of 4-(imidazol-1-ylmethyl)thioxanthen-9-one?
4-(imidazol-1-ylmethyl)thioxanthen-9-one has a molecular weight of 292.36 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(imidazol-1-ylmethyl)thioxanthen-9-one is sourced from PubChem (CID 46867543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).