2-bromo-8-[2-(diethylamino)ethylamino]-5-(hydroxymethyl)-3,9-dihydrothioxanthen-4-one

C20H25BrN2O2S — CID 67799241

IUPAC2-bromo-8-[2-(diethylamino)ethylamino]-5-(hydroxymethyl)-3,9-dihydrothioxanthen-4-one
SMILESCCN(CC)CCNc1ccc(CO)c2c1CC1=C(S2)C(=O)CC(Br)=C1
InChIInChI=1S/C20H25BrN2O2S/c1-3-23(4-2)8-7-22-17-6-5-13(12-24)19-16(17)10-14-9-15(21)11-18(25)20(14)26-19/h5-6,9,22,24H,3-4,7-8,10-12H2,1-2H3
InChIKeyZSVKHDUGNOMFMJ-UHFFFAOYSA-N
MW437.40 g/mol
LogP4.09
Rot. Bonds7

About 2-bromo-8-[2-(diethylamino)ethylamino]-5-(hydroxymethyl)-3,9-dihydrothioxanthen-4-one

2-bromo-8-[2-(diethylamino)ethylamino]-5-(hydroxymethyl)-3,9-dihydrothioxanthen-4-one (PubChem CID 67799241) has the molecular formula C20H25BrN2O2S and a molecular weight of 437.40 g/mol. Its IUPAC name is 2-bromo-8-[2-(diethylamino)ethylamino]-5-(hydroxymethyl)-3,9-dihydrothioxanthen-4-one.

Molecular Properties

Compound Name2-bromo-8-[2-(diethylamino)ethylamino]-5-(hydroxymethyl)-3,9-dihydrothioxanthen-4-one
PubChem CID67799241
Molecular FormulaC20H25BrN2O2S
Molecular Weight437.40 g/mol
Exact Mass436.08
IUPAC Name2-bromo-8-[2-(diethylamino)ethylamino]-5-(hydroxymethyl)-3,9-dihydrothioxanthen-4-one
SMILESCCN(CC)CCNc1ccc(CO)c2c1CC1=C(S2)C(=O)CC(Br)=C1
InChIInChI=1S/C20H25BrN2O2S/c1-3-23(4-2)8-7-22-17-6-5-13(12-24)19-16(17)10-14-9-15(21)11-18(25)20(14)26-19/h5-6,9,22,24H,3-4,7-8,10-12H2,1-2H3
InChIKeyZSVKHDUGNOMFMJ-UHFFFAOYSA-N
XLogP4.09
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[7-bromo-1-[2-(diethylamino)ethylamino]-10-oxo-9H-thioxanthen-4-yl]methanol
CID 67799243
N-[4-(aminomethyl)-9H-thioxanthen-1-yl]-N',N'-diethylethane-1,2-diamine
CID 150125575
8-[2-(diethylamino)ethylamino]-9H-thioxanthene-2,4-diol
CID 54399393
2-[2-(diethylamino)ethylamino]cyclohepta-2,4,6-trien-1-one;dihydrochloride
CID 138398310
4-bromo-1-N-[2-(diethylamino)ethyl]benzene-1,2-diamine
CID 28902518
1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one chloride
CID 5351142
2-bromo-6-[2-(diethylamino)ethylamino]benzonitrile
CID 114880409
N-(2,3-dimethylphenyl)-N',N'-diethylethane-1,2-diamine
CID 28585667
N-[[6-[2-(diethylamino)ethylamino]-5-oxothiochromeno[2,3-b]pyridin-9-yl]methyl]formamide
CID 59114365
N',N'-diethyl-N-(2,4,6-tribromophenyl)ethane-1,2-diamine
CID 28992090
6-(aminomethyl)-9-[2-(diethylamino)ethylamino]thiochromeno[3,2-b]pyridin-10-one
CID 59114351
5-N-[2-(diethylamino)ethyl]quinoline-5,8-diamine
CID 43449423

Frequently Asked Questions

What is the IUPAC name of 2-bromo-8-[2-(diethylamino)ethylamino]-5-(hydroxymethyl)-3,9-dihydrothioxanthen-4-one?
The IUPAC name of 2-bromo-8-[2-(diethylamino)ethylamino]-5-(hydroxymethyl)-3,9-dihydrothioxanthen-4-one (CID 67799241) is 2-bromo-8-[2-(diethylamino)ethylamino]-5-(hydroxymethyl)-3,9-dihydrothioxanthen-4-one.
What is the SMILES notation for 2-bromo-8-[2-(diethylamino)ethylamino]-5-(hydroxymethyl)-3,9-dihydrothioxanthen-4-one?
The canonical SMILES for 2-bromo-8-[2-(diethylamino)ethylamino]-5-(hydroxymethyl)-3,9-dihydrothioxanthen-4-one is CCN(CC)CCNc1ccc(CO)c2c1CC1=C(S2)C(=O)CC(Br)=C1.
What is the InChIKey of 2-bromo-8-[2-(diethylamino)ethylamino]-5-(hydroxymethyl)-3,9-dihydrothioxanthen-4-one?
The InChIKey is ZSVKHDUGNOMFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O2S/c1-3-23(4-2)8-7-22-17-6-5-13(12-24)19-16(17)10-14-9-15(21)11-18(25)20(14)26-19/h5-6,9,22,24H,3-4,7-8,10-12H2,1-2H3.
What are the key properties of 2-bromo-8-[2-(diethylamino)ethylamino]-5-(hydroxymethyl)-3,9-dihydrothioxanthen-4-one?
2-bromo-8-[2-(diethylamino)ethylamino]-5-(hydroxymethyl)-3,9-dihydrothioxanthen-4-one has a molecular weight of 437.40 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-8-[2-(diethylamino)ethylamino]-5-(hydroxymethyl)-3,9-dihydrothioxanthen-4-one is sourced from PubChem (CID 67799241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).