1-(methylamino)-4-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]anthracene-9,10-dione

C19H20N2O3S — CID 163693434

IUPAC1-(methylamino)-4-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]anthracene-9,10-dione
SMILESC=S(C)(=O)CCNc1ccc(NC)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H20N2O3S/c1-20-14-8-9-15(21-10-11-25(2,3)24)17-16(14)18(22)12-6-4-5-7-13(12)19(17)23/h4-9,20-21H,2,10-11H2,1,3H3
InChIKeyJUXWLQJUMYSUOX-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.26
Rot. Bonds5

About 1-(methylamino)-4-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]anthracene-9,10-dione

1-(methylamino)-4-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]anthracene-9,10-dione (PubChem CID 163693434) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 1-(methylamino)-4-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]anthracene-9,10-dione.

Molecular Properties

Compound Name1-(methylamino)-4-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]anthracene-9,10-dione
PubChem CID163693434
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name1-(methylamino)-4-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]anthracene-9,10-dione
SMILESC=S(C)(=O)CCNc1ccc(NC)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H20N2O3S/c1-20-14-8-9-15(21-10-11-25(2,3)24)17-16(14)18(22)12-6-4-5-7-13(12)19(17)23/h4-9,20-21H,2,10-11H2,1,3H3
InChIKeyJUXWLQJUMYSUOX-UHFFFAOYSA-N
XLogP2.26
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

C.I. Disperse Blue 3
CID 17191
1,4-Bis((1-methylethyl)amino)-9,10-anthracenedione
CID 61719
C.I. Solvent Blue 35
CID 3766139
Ametantrone
CID 2134
Solvent Red 111
CID 6706
1,4-Bis((2-hydroxyethyl)amino)anthraquinone
CID 20549
Disperse Violet 4
CID 14650
9,10-Anthracenedione, 1,4-bis(methylamino)-
CID 17189
Solvent Blue 63
CID 80834
Solvent Blue 14
CID 75847
9,10-Anthracenedione, 1-(cyclohexylamino)-
CID 70669
Basic Blue 47
CID 82972

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-4-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]anthracene-9,10-dione?
The IUPAC name of 1-(methylamino)-4-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]anthracene-9,10-dione (CID 163693434) is 1-(methylamino)-4-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]anthracene-9,10-dione.
What is the SMILES notation for 1-(methylamino)-4-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]anthracene-9,10-dione?
The canonical SMILES for 1-(methylamino)-4-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]anthracene-9,10-dione is C=S(C)(=O)CCNc1ccc(NC)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-(methylamino)-4-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]anthracene-9,10-dione?
The InChIKey is JUXWLQJUMYSUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-20-14-8-9-15(21-10-11-25(2,3)24)17-16(14)18(22)12-6-4-5-7-13(12)19(17)23/h4-9,20-21H,2,10-11H2,1,3H3.
What are the key properties of 1-(methylamino)-4-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]anthracene-9,10-dione?
1-(methylamino)-4-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]anthracene-9,10-dione has a molecular weight of 356.45 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-4-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]anthracene-9,10-dione is sourced from PubChem (CID 163693434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).