1-[2-[ethyl(2-hydroxypropan-2-yl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride

C21H27ClN2O2S — CID 11954300

IUPAC1-[2-[ethyl(2-hydroxypropan-2-yl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride
SMILESCCN(CCNc1ccc(C)c2sc3ccccc3c(=O)c12)C(C)(C)O.Cl
InChIInChI=1S/C21H26N2O2S.ClH/c1-5-23(21(3,4)25)13-12-22-16-11-10-14(2)20-18(16)19(24)15-8-6-7-9-17(15)26-20;/h6-11,22,25H,5,12-13H2,1-4H3;1H
InChIKeyUIHFHPFXOHWWMY-UHFFFAOYSA-N
MW406.98 g/mol
LogP4.61
Rot. Bonds6

About 1-[2-[ethyl(2-hydroxypropan-2-yl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride

1-[2-[ethyl(2-hydroxypropan-2-yl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride (PubChem CID 11954300) has the molecular formula C21H27ClN2O2S and a molecular weight of 406.98 g/mol. Its IUPAC name is 1-[2-[ethyl(2-hydroxypropan-2-yl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride.

Molecular Properties

Compound Name1-[2-[ethyl(2-hydroxypropan-2-yl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride
PubChem CID11954300
Molecular FormulaC21H27ClN2O2S
Molecular Weight406.98 g/mol
Exact Mass406.15
IUPAC Name1-[2-[ethyl(2-hydroxypropan-2-yl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride
SMILESCCN(CCNc1ccc(C)c2sc3ccccc3c(=O)c12)C(C)(C)O.Cl
InChIInChI=1S/C21H26N2O2S.ClH/c1-5-23(21(3,4)25)13-12-22-16-11-10-14(2)20-18(16)19(24)15-8-6-7-9-17(15)26-20;/h6-11,22,25H,5,12-13H2,1-4H3;1H
InChIKeyUIHFHPFXOHWWMY-UHFFFAOYSA-N
XLogP4.61
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.98
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 1-[2-[ethyl(2-hydroxypropan-2-yl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one chloride
CID 5351142
1-[2-[ethyl-(2-hydroxy-2-methoxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride
CID 23618429
1-[2-[butyl(2-hydroxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride
CID 54601123
1-[1-(diethylamino)propan-2-ylamino]-4-methylthioxanthen-9-one;hydrochloride
CID 21144191
N-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl](113C)methyl]methane(15N)sulfonamide
CID 10342947
1-[2-[2-[[7-ethyl-6-[(1S)-2-methylcyclopropyl]quinolin-4-yl]amino]ethyl-methylamino]ethylamino]-4-methylthioxanthen-9-one
CID 152968434
N-[[1-[2-(dimethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]-N-methylformamide
CID 22915330
N-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]-2-methoxybenzenesulfonamide
CID 22915332
[benzenesulfonyl-[2-[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]ethyl]amino] methanesulfonate
CID 56988541
1-[1-[ethyl(2-hydroxyethyl)amino]propan-2-ylamino]-4-nitrothioxanthen-9-one;hydrochloride
CID 21144228
1-[3-(diethylamino)propyl]-4-(hydroxymethyl)thioxanthen-9-one
CID 102052629
6-(aminomethyl)-9-[2-(diethylamino)ethylamino]thiochromeno[3,2-c]pyridin-10-one;ethane
CID 142807817

Frequently Asked Questions

What is the IUPAC name of 1-[2-[ethyl(2-hydroxypropan-2-yl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride?
The IUPAC name of 1-[2-[ethyl(2-hydroxypropan-2-yl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride (CID 11954300) is 1-[2-[ethyl(2-hydroxypropan-2-yl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride.
What is the SMILES notation for 1-[2-[ethyl(2-hydroxypropan-2-yl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride?
The canonical SMILES for 1-[2-[ethyl(2-hydroxypropan-2-yl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride is CCN(CCNc1ccc(C)c2sc3ccccc3c(=O)c12)C(C)(C)O.Cl.
What is the InChIKey of 1-[2-[ethyl(2-hydroxypropan-2-yl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride?
The InChIKey is UIHFHPFXOHWWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S.ClH/c1-5-23(21(3,4)25)13-12-22-16-11-10-14(2)20-18(16)19(24)15-8-6-7-9-17(15)26-20;/h6-11,22,25H,5,12-13H2,1-4H3;1H.
What are the key properties of 1-[2-[ethyl(2-hydroxypropan-2-yl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride?
1-[2-[ethyl(2-hydroxypropan-2-yl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride has a molecular weight of 406.98 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[ethyl(2-hydroxypropan-2-yl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride is sourced from PubChem (CID 11954300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).