[7-bromo-1-[2-(diethylamino)ethylamino]-10-oxo-9H-thioxanthen-4-yl]methanol

C20H25BrN2O2S — CID 67799243

IUPAC[7-bromo-1-[2-(diethylamino)ethylamino]-10-oxo-9H-thioxanthen-4-yl]methanol
SMILESCCN(CC)CCNc1ccc(CO)c2c1Cc1cc(Br)ccc1S2=O
InChIInChI=1S/C20H25BrN2O2S/c1-3-23(4-2)10-9-22-18-7-5-14(13-24)20-17(18)12-15-11-16(21)6-8-19(15)26(20)25/h5-8,11,22,24H,3-4,9-10,12-13H2,1-2H3
InChIKeyOGWHQMSOLJELPY-UHFFFAOYSA-N
MW437.40 g/mol
LogP3.77
Rot. Bonds7

About [7-bromo-1-[2-(diethylamino)ethylamino]-10-oxo-9H-thioxanthen-4-yl]methanol

[7-bromo-1-[2-(diethylamino)ethylamino]-10-oxo-9H-thioxanthen-4-yl]methanol (PubChem CID 67799243) has the molecular formula C20H25BrN2O2S and a molecular weight of 437.40 g/mol. Its IUPAC name is [7-bromo-1-[2-(diethylamino)ethylamino]-10-oxo-9H-thioxanthen-4-yl]methanol.

Molecular Properties

Compound Name[7-bromo-1-[2-(diethylamino)ethylamino]-10-oxo-9H-thioxanthen-4-yl]methanol
PubChem CID67799243
Molecular FormulaC20H25BrN2O2S
Molecular Weight437.40 g/mol
Exact Mass436.08
IUPAC Name[7-bromo-1-[2-(diethylamino)ethylamino]-10-oxo-9H-thioxanthen-4-yl]methanol
SMILESCCN(CC)CCNc1ccc(CO)c2c1Cc1cc(Br)ccc1S2=O
InChIInChI=1S/C20H25BrN2O2S/c1-3-23(4-2)10-9-22-18-7-5-14(13-24)20-17(18)12-15-11-16(21)6-8-19(15)26(20)25/h5-8,11,22,24H,3-4,9-10,12-13H2,1-2H3
InChIKeyOGWHQMSOLJELPY-UHFFFAOYSA-N
XLogP3.77
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-8-[2-(diethylamino)ethylamino]-5-(hydroxymethyl)-3,9-dihydrothioxanthen-4-one
CID 67799241
4-bromo-1-N-[2-(diethylamino)ethyl]benzene-1,2-diamine
CID 28902518
4-bromo-2-[2-(diethylamino)ethylamino]benzenecarbothioamide
CID 114902578
8-[2-(diethylamino)ethylamino]-9H-thioxanthene-2,4-diol
CID 54399393
N-(4-bromo-2-ethylphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 114525227
2-[4-bromo-2-[[2-(diethylamino)ethylamino]methyl]phenoxy]acetamide
CID 17053825
2-(5-bromo-2-fluorophenyl)-2-[2-(diethylamino)ethylamino]propan-1-ol
CID 82973754
N-(2-chloro-4-methylphenyl)-N',N'-diethylethane-1,2-diamine
CID 28967872
4-bromo-2-[2-[ethyl(methyl)amino]ethylamino]benzoic acid
CID 114907266
3-[2-(diethylamino)ethylamino]-4-propoxybenzoic acid
CID 174756826
methyl 4-amino-3-[2-(diethylamino)ethylamino]benzoate
CID 82791044
2-(3-bromophenyl)-2-[2-(diethylamino)ethylamino]propan-1-ol
CID 61048823

Frequently Asked Questions

What is the IUPAC name of [7-bromo-1-[2-(diethylamino)ethylamino]-10-oxo-9H-thioxanthen-4-yl]methanol?
The IUPAC name of [7-bromo-1-[2-(diethylamino)ethylamino]-10-oxo-9H-thioxanthen-4-yl]methanol (CID 67799243) is [7-bromo-1-[2-(diethylamino)ethylamino]-10-oxo-9H-thioxanthen-4-yl]methanol.
What is the SMILES notation for [7-bromo-1-[2-(diethylamino)ethylamino]-10-oxo-9H-thioxanthen-4-yl]methanol?
The canonical SMILES for [7-bromo-1-[2-(diethylamino)ethylamino]-10-oxo-9H-thioxanthen-4-yl]methanol is CCN(CC)CCNc1ccc(CO)c2c1Cc1cc(Br)ccc1S2=O.
What is the InChIKey of [7-bromo-1-[2-(diethylamino)ethylamino]-10-oxo-9H-thioxanthen-4-yl]methanol?
The InChIKey is OGWHQMSOLJELPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O2S/c1-3-23(4-2)10-9-22-18-7-5-14(13-24)20-17(18)12-15-11-16(21)6-8-19(15)26(20)25/h5-8,11,22,24H,3-4,9-10,12-13H2,1-2H3.
What are the key properties of [7-bromo-1-[2-(diethylamino)ethylamino]-10-oxo-9H-thioxanthen-4-yl]methanol?
[7-bromo-1-[2-(diethylamino)ethylamino]-10-oxo-9H-thioxanthen-4-yl]methanol has a molecular weight of 437.40 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-bromo-1-[2-(diethylamino)ethylamino]-10-oxo-9H-thioxanthen-4-yl]methanol is sourced from PubChem (CID 67799243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).