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

C20H25ClN2O2S — CID 3063063

IUPAC1-[2-[ethyl(2-hydroxyethyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride
SMILESCCN(CCO)CCNc1ccc(C)c2sc3ccccc3c(=O)c12.Cl
InChIInChI=1S/C20H24N2O2S.ClH/c1-3-22(12-13-23)11-10-21-16-9-8-14(2)20-18(16)19(24)15-6-4-5-7-17(15)25-20;/h4-9,21,23H,3,10-13H2,1-2H3;1H
InChIKeyVKQTYHPWQVLGSK-UHFFFAOYSA-N
MW392.95 g/mol
LogP3.87
Rot. Bonds7

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

1-[2-[ethyl(2-hydroxyethyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride (PubChem CID 3063063) has the molecular formula C20H25ClN2O2S and a molecular weight of 392.95 g/mol. Its IUPAC name is 1-[2-[ethyl(2-hydroxyethyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride.

Molecular Properties

Compound Name1-[2-[ethyl(2-hydroxyethyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride
PubChem CID3063063
Molecular FormulaC20H25ClN2O2S
Molecular Weight392.95 g/mol
Exact Mass392.13
IUPAC Name1-[2-[ethyl(2-hydroxyethyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride
SMILESCCN(CCO)CCNc1ccc(C)c2sc3ccccc3c(=O)c12.Cl
InChIInChI=1S/C20H24N2O2S.ClH/c1-3-22(12-13-23)11-10-21-16-9-8-14(2)20-18(16)19(24)15-6-4-5-7-17(15)25-20;/h4-9,21,23H,3,10-13H2,1-2H3;1H
InChIKeyVKQTYHPWQVLGSK-UHFFFAOYSA-N
XLogP3.87
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.95
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

Hycanthone
CID 3634
Lucanthone
CID 10180
Lucanthone Hydrochloride
CID 11054
Win 33377
CID 3035776
9H-Thioxanthen-9-one, 1-((2-(diethylamino)ethyl)amino)-4-(hydroxymethyl)-, monomethanesulfonate (salt)
CID 31764
Becanthone
CID 21793
1-((2-(Diethylamino)ethyl)amino)-9H-thioxanthen-9-one
CID 72735
9H-Thioxanthen-9-one, 4-(hydroxymethyl)-1-[[2-(1-piperidinyl)ethyl]amino]-
CID 72827
Carbamic acid, ((1-((2-(diethylamino)ethyl)amino)-9-oxo-9H-thioxanthen-4-yl)methyl)-, methyl ester
CID 9866430
Anticancer agent 3
CID 9998338
1-[[2-(Diethylamino)ethyl]amino]-4-[(methylamino)methyl]thioxanthen-9-one
CID 10785350
Desethylhycanthone
CID 72713

Frequently Asked Questions

What is the IUPAC name of 1-[2-[ethyl(2-hydroxyethyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride?
The IUPAC name of 1-[2-[ethyl(2-hydroxyethyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride (CID 3063063) is 1-[2-[ethyl(2-hydroxyethyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride.
What is the SMILES notation for 1-[2-[ethyl(2-hydroxyethyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride?
The canonical SMILES for 1-[2-[ethyl(2-hydroxyethyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride is CCN(CCO)CCNc1ccc(C)c2sc3ccccc3c(=O)c12.Cl.
What is the InChIKey of 1-[2-[ethyl(2-hydroxyethyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride?
The InChIKey is VKQTYHPWQVLGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S.ClH/c1-3-22(12-13-23)11-10-21-16-9-8-14(2)20-18(16)19(24)15-6-4-5-7-17(15)25-20;/h4-9,21,23H,3,10-13H2,1-2H3;1H.
What are the key properties of 1-[2-[ethyl(2-hydroxyethyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride?
1-[2-[ethyl(2-hydroxyethyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride has a molecular weight of 392.95 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[ethyl(2-hydroxyethyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride is sourced from PubChem (CID 3063063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).