1-[3-(diethylamino)propyl]-4-(hydroxymethyl)thioxanthen-9-one

C21H25NO2S — CID 102052629

IUPAC1-[3-(diethylamino)propyl]-4-(hydroxymethyl)thioxanthen-9-one
SMILESCCN(CC)CCCc1ccc(CO)c2sc3ccccc3c(=O)c12
InChIInChI=1S/C21H25NO2S/c1-3-22(4-2)13-7-8-15-11-12-16(14-23)21-19(15)20(24)17-9-5-6-10-18(17)25-21/h5-6,9-12,23H,3-4,7-8,13-14H2,1-2H3
InChIKeyMQURWUJBEOMHFT-UHFFFAOYSA-N
MW355.50 g/mol
LogP4.18
Rot. Bonds7

About 1-[3-(diethylamino)propyl]-4-(hydroxymethyl)thioxanthen-9-one

1-[3-(diethylamino)propyl]-4-(hydroxymethyl)thioxanthen-9-one (PubChem CID 102052629) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-4-(hydroxymethyl)thioxanthen-9-one.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-4-(hydroxymethyl)thioxanthen-9-one
PubChem CID102052629
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Name1-[3-(diethylamino)propyl]-4-(hydroxymethyl)thioxanthen-9-one
SMILESCCN(CC)CCCc1ccc(CO)c2sc3ccccc3c(=O)c12
InChIInChI=1S/C21H25NO2S/c1-3-22(4-2)13-7-8-15-11-12-16(14-23)21-19(15)20(24)17-9-5-6-10-18(17)25-21/h5-6,9-12,23H,3-4,7-8,13-14H2,1-2H3
InChIKeyMQURWUJBEOMHFT-UHFFFAOYSA-N
XLogP4.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.18
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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Related Compounds

N-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl](113C)methyl]methane(15N)sulfonamide
CID 10342947
1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one chloride
CID 5351142
1-decylthioxanthen-9-one
CID 69239065
[benzenesulfonyl-[2-[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]ethyl]amino] methanesulfonate
CID 56988541
N-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]-2-methoxybenzenesulfonamide
CID 22915332
1-[1-(diethylamino)propan-2-ylamino]-4-methylthioxanthen-9-one;hydrochloride
CID 21144191
N-[2-(diethylamino)ethyl]dibenzothiophene-4-carboxamide;hydrochloride
CID 138398454
1-[2-[ethyl(2-hydroxypropan-2-yl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride
CID 11954300
2,4-dihexylthioxanthen-9-one
CID 159572368
2-(4-hydroxybutoxy)-1,3,4-trimethylthioxanthen-9-one
CID 167338730
1-[2-[ethyl-(2-hydroxy-2-methoxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride
CID 23618429
1-[1-[ethyl(2-hydroxyethyl)amino]propan-2-ylamino]-4-nitrothioxanthen-9-one;hydrochloride
CID 21144228

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-4-(hydroxymethyl)thioxanthen-9-one?
The IUPAC name of 1-[3-(diethylamino)propyl]-4-(hydroxymethyl)thioxanthen-9-one (CID 102052629) is 1-[3-(diethylamino)propyl]-4-(hydroxymethyl)thioxanthen-9-one.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-4-(hydroxymethyl)thioxanthen-9-one?
The canonical SMILES for 1-[3-(diethylamino)propyl]-4-(hydroxymethyl)thioxanthen-9-one is CCN(CC)CCCc1ccc(CO)c2sc3ccccc3c(=O)c12.
What is the InChIKey of 1-[3-(diethylamino)propyl]-4-(hydroxymethyl)thioxanthen-9-one?
The InChIKey is MQURWUJBEOMHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-3-22(4-2)13-7-8-15-11-12-16(14-23)21-19(15)20(24)17-9-5-6-10-18(17)25-21/h5-6,9-12,23H,3-4,7-8,13-14H2,1-2H3.
What are the key properties of 1-[3-(diethylamino)propyl]-4-(hydroxymethyl)thioxanthen-9-one?
1-[3-(diethylamino)propyl]-4-(hydroxymethyl)thioxanthen-9-one has a molecular weight of 355.50 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-4-(hydroxymethyl)thioxanthen-9-one is sourced from PubChem (CID 102052629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).