1-[4-(dimethylamino)phenyl]thioxanthen-9-one

C21H17NOS — CID 150522003

IUPAC1-[4-(dimethylamino)phenyl]thioxanthen-9-one
SMILESCN(C)c1ccc(-c2cccc3sc4ccccc4c(=O)c23)cc1
InChIInChI=1S/C21H17NOS/c1-22(2)15-12-10-14(11-13-15)16-7-5-9-19-20(16)21(23)17-6-3-4-8-18(17)24-19/h3-13H,1-2H3
InChIKeyICASBAALQRCGBW-UHFFFAOYSA-N
MW331.44 g/mol
LogP5.15
Rot. Bonds2

About 1-[4-(dimethylamino)phenyl]thioxanthen-9-one

1-[4-(dimethylamino)phenyl]thioxanthen-9-one (PubChem CID 150522003) has the molecular formula C21H17NOS and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]thioxanthen-9-one.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]thioxanthen-9-one
PubChem CID150522003
Molecular FormulaC21H17NOS
Molecular Weight331.44 g/mol
Exact Mass331.10
IUPAC Name1-[4-(dimethylamino)phenyl]thioxanthen-9-one
SMILESCN(C)c1ccc(-c2cccc3sc4ccccc4c(=O)c23)cc1
InChIInChI=1S/C21H17NOS/c1-22(2)15-12-10-14(11-13-15)16-7-5-9-19-20(16)21(23)17-6-3-4-8-18(17)24-19/h3-13H,1-2H3
InChIKeyICASBAALQRCGBW-UHFFFAOYSA-N
XLogP5.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.44
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenyldibenzothiophene;hydrobromide
CID 174679709
2-[2-(N-(4-dibenzothiophen-1-ylphenyl)anilino)phenyl]-N,N-diphenylaniline
CID 167087126
1-(9-oxothioxanthen-1-yl)sulfinylthioxanthen-9-one
CID 69121433
1-(4-fluorophenyl)dibenzothiophene
CID 21111722
1-(4-triphenylen-2-ylphenyl)dibenzothiophene
CID 118231149
4-dibenzothiophen-1-yl-N-phenylaniline
CID 134240778
2,4-bis(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 139304432
(4-dibenzothiophen-1-ylphenyl)methanamine
CID 153362309
1-(3-methyl-4-phenylphenyl)dibenzothiophene
CID 146397546
5-(4-dibenzothiophen-1-ylphenyl)-3-N-(3,5-diphenylphenyl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 122551978
N-(4-dibenzothiophen-1-ylphenyl)-4-(3,4-diphenylphenyl)-N-phenylaniline
CID 164831978
N-[4-(3-dibenzothiophen-1-ylphenyl)phenyl]-N-[4-(4-methylphenyl)phenyl]-4-phenylaniline
CID 121261361

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]thioxanthen-9-one?
The IUPAC name of 1-[4-(dimethylamino)phenyl]thioxanthen-9-one (CID 150522003) is 1-[4-(dimethylamino)phenyl]thioxanthen-9-one.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]thioxanthen-9-one?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]thioxanthen-9-one is CN(C)c1ccc(-c2cccc3sc4ccccc4c(=O)c23)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]thioxanthen-9-one?
The InChIKey is ICASBAALQRCGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NOS/c1-22(2)15-12-10-14(11-13-15)16-7-5-9-19-20(16)21(23)17-6-3-4-8-18(17)24-19/h3-13H,1-2H3.
What are the key properties of 1-[4-(dimethylamino)phenyl]thioxanthen-9-one?
1-[4-(dimethylamino)phenyl]thioxanthen-9-one has a molecular weight of 331.44 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]thioxanthen-9-one is sourced from PubChem (CID 150522003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).