2-[6-(dimethylamino)-3-pyridinyl]thioxanthen-9-one

C20H16N2OS — CID 25011558

IUPAC2-[6-(dimethylamino)-3-pyridinyl]thioxanthen-9-one
SMILESCN(C)c1ccc(-c2ccc3sc4ccccc4c(=O)c3c2)cn1
InChIInChI=1S/C20H16N2OS/c1-22(2)19-10-8-14(12-21-19)13-7-9-18-16(11-13)20(23)15-5-3-4-6-17(15)24-18/h3-12H,1-2H3
InChIKeyKZYROLSGKVYMAU-UHFFFAOYSA-N
MW332.43 g/mol
LogP4.54
Rot. Bonds2

About 2-[6-(dimethylamino)-3-pyridinyl]thioxanthen-9-one

2-[6-(dimethylamino)-3-pyridinyl]thioxanthen-9-one (PubChem CID 25011558) has the molecular formula C20H16N2OS and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-[6-(dimethylamino)-3-pyridinyl]thioxanthen-9-one.

Molecular Properties

Compound Name2-[6-(dimethylamino)-3-pyridinyl]thioxanthen-9-one
PubChem CID25011558
Molecular FormulaC20H16N2OS
Molecular Weight332.43 g/mol
Exact Mass332.10
IUPAC Name2-[6-(dimethylamino)-3-pyridinyl]thioxanthen-9-one
SMILESCN(C)c1ccc(-c2ccc3sc4ccccc4c(=O)c3c2)cn1
InChIInChI=1S/C20H16N2OS/c1-22(2)19-10-8-14(12-21-19)13-7-9-18-16(11-13)20(23)15-5-3-4-6-17(15)24-18/h3-12H,1-2H3
InChIKeyKZYROLSGKVYMAU-UHFFFAOYSA-N
XLogP4.54
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 54.54
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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Related Compounds

2,7-di(dibenzothiophen-3-yl)thioxanthen-9-one;hydrate
CID 144622663
2-(9-oxo-7-phenylthioxanthen-2-yl)-7-phenylthioxanthen-9-one
CID 123879199
2-tert-butylthioxanthen-9-one
CID 15593710
1,1'-biphenyl;thioxanthen-9-one
CID 159774057
2-ethoxythioxanthen-9-one
CID 14150410
2,7-bis(9-phenylcarbazol-3-yl)thioxanthen-9-one
CID 167425338
2-nitrothioxanthen-9-one
CID 12754955
2-bromo-7-phenylthioxanthen-9-one
CID 123137766
cerium;2-propan-2-ylthioxanthen-9-one
CID 174919316
N,N-dimethyl-5-(4-methylnaphthalen-1-yl)pyridin-2-amine
CID 143285700
5-dibenzothiophen-2-yl-2-[10-(4-phenylphenyl)anthracen-9-yl]pyridine
CID 153187941
CID 170585298
CID 170585298

Frequently Asked Questions

What is the IUPAC name of 2-[6-(dimethylamino)-3-pyridinyl]thioxanthen-9-one?
The IUPAC name of 2-[6-(dimethylamino)-3-pyridinyl]thioxanthen-9-one (CID 25011558) is 2-[6-(dimethylamino)-3-pyridinyl]thioxanthen-9-one.
What is the SMILES notation for 2-[6-(dimethylamino)-3-pyridinyl]thioxanthen-9-one?
The canonical SMILES for 2-[6-(dimethylamino)-3-pyridinyl]thioxanthen-9-one is CN(C)c1ccc(-c2ccc3sc4ccccc4c(=O)c3c2)cn1.
What is the InChIKey of 2-[6-(dimethylamino)-3-pyridinyl]thioxanthen-9-one?
The InChIKey is KZYROLSGKVYMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2OS/c1-22(2)19-10-8-14(12-21-19)13-7-9-18-16(11-13)20(23)15-5-3-4-6-17(15)24-18/h3-12H,1-2H3.
What are the key properties of 2-[6-(dimethylamino)-3-pyridinyl]thioxanthen-9-one?
2-[6-(dimethylamino)-3-pyridinyl]thioxanthen-9-one has a molecular weight of 332.43 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(dimethylamino)-3-pyridinyl]thioxanthen-9-one is sourced from PubChem (CID 25011558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).