sodium 1-amino-4-anilino-9,10-dioxoanthracene-2-thiolate

C20H13N2NaO2S — CID 102057908

IUPACsodium 1-amino-4-anilino-9,10-dioxoanthracene-2-thiolate
SMILESNc1c([S-])cc(Nc2ccccc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIInChI=1S/C20H14N2O2S.Na/c21-18-15(25)10-14(22-11-6-2-1-3-7-11)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23;/h1-10,22,25H,21H2;/q;+1/p-1
InChIKeyCRQIGOAHMKQXGQ-UHFFFAOYSA-M
MW368.39 g/mol
LogP0.70
Rot. Bonds2

About sodium 1-amino-4-anilino-9,10-dioxoanthracene-2-thiolate

sodium 1-amino-4-anilino-9,10-dioxoanthracene-2-thiolate (PubChem CID 102057908) has the molecular formula C20H13N2NaO2S and a molecular weight of 368.39 g/mol. Its IUPAC name is sodium 1-amino-4-anilino-9,10-dioxoanthracene-2-thiolate.

Molecular Properties

Compound Namesodium 1-amino-4-anilino-9,10-dioxoanthracene-2-thiolate
PubChem CID102057908
Molecular FormulaC20H13N2NaO2S
Molecular Weight368.39 g/mol
Exact Mass368.06
IUPAC Namesodium 1-amino-4-anilino-9,10-dioxoanthracene-2-thiolate
SMILESNc1c([S-])cc(Nc2ccccc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIInChI=1S/C20H14N2O2S.Na/c21-18-15(25)10-14(22-11-6-2-1-3-7-11)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23;/h1-10,22,25H,21H2;/q;+1/p-1
InChIKeyCRQIGOAHMKQXGQ-UHFFFAOYSA-M
XLogP0.70
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 50.70
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'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1-amino-4-anilino-2-methylsulfonylanthracene-9,10-dione
CID 58420795
1-amino-4-anilinoanthracene-9,10-dione
CID 20419
1-amino-4-anilino-2-(4-methylpiperazin-1-yl)anthracene-9,10-dione
CID 7711277
disodium;1-amino-9,10-dioxo-4-(4-sulfonatoanilino)anthracene-2-sulfonate
CID 59448164
1-amino-4-anilino-2-(4,5-dihydro-1,3-oxazol-2-yl)anthracene-9,10-dione
CID 12840853
sodium 1-amino-9,10-dioxo-4-(4-phenoxyanilino)anthracene-2-sulfonate
CID 46228661
1-amino-4-anilino-2-[2-(dimethylamino)ethoxy]anthracene-9,10-dione;methane
CID 158516928
4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]benzoic acid
CID 25114303
6-amino-11-anilinotetracene-5,12-dione
CID 15531332
1-amino-4-(4-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 46228693
5-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]benzene-1,3-dicarboxylic acid;methane
CID 158998141
1-amino-4-(3-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 25124161

Frequently Asked Questions

What is the IUPAC name of sodium 1-amino-4-anilino-9,10-dioxoanthracene-2-thiolate?
The IUPAC name of sodium 1-amino-4-anilino-9,10-dioxoanthracene-2-thiolate (CID 102057908) is sodium 1-amino-4-anilino-9,10-dioxoanthracene-2-thiolate.
What is the SMILES notation for sodium 1-amino-4-anilino-9,10-dioxoanthracene-2-thiolate?
The canonical SMILES for sodium 1-amino-4-anilino-9,10-dioxoanthracene-2-thiolate is Nc1c([S-])cc(Nc2ccccc2)c2c1C(=O)c1ccccc1C2=O.[Na+].
What is the InChIKey of sodium 1-amino-4-anilino-9,10-dioxoanthracene-2-thiolate?
The InChIKey is CRQIGOAHMKQXGQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H14N2O2S.Na/c21-18-15(25)10-14(22-11-6-2-1-3-7-11)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23;/h1-10,22,25H,21H2;/q;+1/p-1.
What are the key properties of sodium 1-amino-4-anilino-9,10-dioxoanthracene-2-thiolate?
sodium 1-amino-4-anilino-9,10-dioxoanthracene-2-thiolate has a molecular weight of 368.39 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-amino-4-anilino-9,10-dioxoanthracene-2-thiolate is sourced from PubChem (CID 102057908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).