1,4-diamino-2-ethylsulfanylanthracene-9,10-dione

C16H14N2O2S — CID 20695767

IUPAC1,4-diamino-2-ethylsulfanylanthracene-9,10-dione
SMILESCCSc1cc(N)c2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H14N2O2S/c1-2-21-11-7-10(17)12-13(14(11)18)16(20)9-6-4-3-5-8(9)15(12)19/h3-7H,2,17-18H2,1H3
InChIKeyBQDGCUARDJJFFQ-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.74
Rot. Bonds2

About 1,4-diamino-2-ethylsulfanylanthracene-9,10-dione

1,4-diamino-2-ethylsulfanylanthracene-9,10-dione (PubChem CID 20695767) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 1,4-diamino-2-ethylsulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name1,4-diamino-2-ethylsulfanylanthracene-9,10-dione
PubChem CID20695767
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name1,4-diamino-2-ethylsulfanylanthracene-9,10-dione
SMILESCCSc1cc(N)c2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H14N2O2S/c1-2-21-11-7-10(17)12-13(14(11)18)16(20)9-6-4-3-5-8(9)15(12)19/h3-7H,2,17-18H2,1H3
InChIKeyBQDGCUARDJJFFQ-UHFFFAOYSA-N
XLogP2.74
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.74
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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-amino-4-bromo-2-ethylanthracene-9,10-dione
CID 68701733
(6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1-amino-4-ethylsulfanyl-9,10-dioxoanthracene-2-carboxylate
CID 14548734
anthracene-9,10-dione;propane
CID 162068050
1-amino-3-chloro-2-methylanthracene-9,10-dione
CID 20540580
2-chloro-3-ethylsulfanylnaphthalene-1,4-dione
CID 2728933
2,3-diamino-1,4-dihydroxyanthracene-9,10-dione
CID 15840020
4-[1-[4-amino-3,5-bis(ethylsulfanyl)phenyl]ethyl]-2,6-bis(ethylsulfanyl)aniline
CID 19754969
1,4-diamino-2-(3-hydroxyphenoxy)anthracene-9,10-dione
CID 19089714
3-ethylsulfanyl-4-hydroxynaphthalene-1,2-dione
CID 154366158
2-ethylsulfanyl-5-phenylaniline
CID 68787727
1-(4-amino-9,10-dioxoanthracen-1-yl)-4-methylanthracene-9,10-dione;ethane
CID 90789335
1,4,5,8-tetraamino-2,7-bis(2-ethoxyphenoxy)anthracene-9,10-dione
CID 71318984

Frequently Asked Questions

What is the IUPAC name of 1,4-diamino-2-ethylsulfanylanthracene-9,10-dione?
The IUPAC name of 1,4-diamino-2-ethylsulfanylanthracene-9,10-dione (CID 20695767) is 1,4-diamino-2-ethylsulfanylanthracene-9,10-dione.
What is the SMILES notation for 1,4-diamino-2-ethylsulfanylanthracene-9,10-dione?
The canonical SMILES for 1,4-diamino-2-ethylsulfanylanthracene-9,10-dione is CCSc1cc(N)c2c(c1N)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1,4-diamino-2-ethylsulfanylanthracene-9,10-dione?
The InChIKey is BQDGCUARDJJFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-2-21-11-7-10(17)12-13(14(11)18)16(20)9-6-4-3-5-8(9)15(12)19/h3-7H,2,17-18H2,1H3.
What are the key properties of 1,4-diamino-2-ethylsulfanylanthracene-9,10-dione?
1,4-diamino-2-ethylsulfanylanthracene-9,10-dione has a molecular weight of 298.37 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diamino-2-ethylsulfanylanthracene-9,10-dione is sourced from PubChem (CID 20695767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).