1,2-diaminoanthracene-9,10-dione;methanedithione;2-sulfanylidene-1,3-dihydronaphtho[3,2-e]benzimidazole-6,11-dione

C30H18N4O4S3 — CID 169431484

IUPAC1,2-diaminoanthracene-9,10-dione;methanedithione;2-sulfanylidene-1,3-dihydronaphtho[3,2-e]benzimidazole-6,11-dione
SMILESNc1ccc2c(c1N)C(=O)c1ccccc1C2=O.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(=S)[nH]c21.S=C=S
InChIInChI=1S/C15H8N2O2S.C14H10N2O2.CS2/c18-13-7-3-1-2-4-8(7)14(19)11-9(13)5-6-10-12(11)17-15(20)16-10;15-10-6-5-9-11(12(10)16)14(18)8-4-2-1-3-7(8)13(9)17;2-1-3/h1-6H,(H2,16,17,20);1-6H,15-16H2;
InChIKeyXXYMERFVULGPQT-UHFFFAOYSA-N
MW594.70 g/mol
LogP5.65
Rot. Bonds

About 1,2-diaminoanthracene-9,10-dione;methanedithione;2-sulfanylidene-1,3-dihydronaphtho[3,2-e]benzimidazole-6,11-dione

1,2-diaminoanthracene-9,10-dione;methanedithione;2-sulfanylidene-1,3-dihydronaphtho[3,2-e]benzimidazole-6,11-dione (PubChem CID 169431484) has the molecular formula C30H18N4O4S3 and a molecular weight of 594.70 g/mol. Its IUPAC name is 1,2-diaminoanthracene-9,10-dione;methanedithione;2-sulfanylidene-1,3-dihydronaphtho[3,2-e]benzimidazole-6,11-dione.

Molecular Properties

Compound Name1,2-diaminoanthracene-9,10-dione;methanedithione;2-sulfanylidene-1,3-dihydronaphtho[3,2-e]benzimidazole-6,11-dione
PubChem CID169431484
Molecular FormulaC30H18N4O4S3
Molecular Weight594.70 g/mol
Exact Mass594.05
IUPAC Name1,2-diaminoanthracene-9,10-dione;methanedithione;2-sulfanylidene-1,3-dihydronaphtho[3,2-e]benzimidazole-6,11-dione
SMILESNc1ccc2c(c1N)C(=O)c1ccccc1C2=O.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(=S)[nH]c21.S=C=S
InChIInChI=1S/C15H8N2O2S.C14H10N2O2.CS2/c18-13-7-3-1-2-4-8(7)14(19)11-9(13)5-6-10-12(11)17-15(20)16-10;15-10-6-5-9-11(12(10)16)14(18)8-4-2-1-3-7(8)13(9)17;2-1-3/h1-6H,(H2,16,17,20);1-6H,15-16H2;
InChIKeyXXYMERFVULGPQT-UHFFFAOYSA-N
XLogP5.65
TPSA151.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.70
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,2,5,6-tetraaminoanthracene-9,10-dione
CID 59253850
1,2-diaminoanthracene-9,10-dione;2-ethyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione;propanal
CID 158131860
1-amino-2-sulfanylanthracene-9,10-dione
CID 2749871
3-chloro-N,N-dimethylpropan-1-amine;2-[3-(dimethylamino)propylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;2-sulfanylidene-1,3-dihydronaphtho[3,2-e]benzimidazole-6,11-dione
CID 160715117
2-phenyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione
CID 11674223
2-amino-1-phenoxyanthracene-9,10-dione
CID 2847914
1,2-diamino-5-nitroanthracene-9,10-dione
CID 67822246
1-aminoanthracene-9,10-dione;molecular nitrogen
CID 67788391
1,3-benzodioxole-5-carbaldehyde;2-(1,3-benzodioxol-5-yl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1,2-diaminoanthracene-9,10-dione
CID 161100297
1-amino-2-(4-nitrophenyl)anthracene-9,10-dione
CID 174815967
1-amino-2-(benzenesulfonyl)anthracene-9,10-dione
CID 13331518
5,6-diamino-1,4-dihydroquinoxaline-2,3-dione
CID 19915787

Frequently Asked Questions

What is the IUPAC name of 1,2-diaminoanthracene-9,10-dione;methanedithione;2-sulfanylidene-1,3-dihydronaphtho[3,2-e]benzimidazole-6,11-dione?
The IUPAC name of 1,2-diaminoanthracene-9,10-dione;methanedithione;2-sulfanylidene-1,3-dihydronaphtho[3,2-e]benzimidazole-6,11-dione (CID 169431484) is 1,2-diaminoanthracene-9,10-dione;methanedithione;2-sulfanylidene-1,3-dihydronaphtho[3,2-e]benzimidazole-6,11-dione.
What is the SMILES notation for 1,2-diaminoanthracene-9,10-dione;methanedithione;2-sulfanylidene-1,3-dihydronaphtho[3,2-e]benzimidazole-6,11-dione?
The canonical SMILES for 1,2-diaminoanthracene-9,10-dione;methanedithione;2-sulfanylidene-1,3-dihydronaphtho[3,2-e]benzimidazole-6,11-dione is Nc1ccc2c(c1N)C(=O)c1ccccc1C2=O.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(=S)[nH]c21.S=C=S.
What is the InChIKey of 1,2-diaminoanthracene-9,10-dione;methanedithione;2-sulfanylidene-1,3-dihydronaphtho[3,2-e]benzimidazole-6,11-dione?
The InChIKey is XXYMERFVULGPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N2O2S.C14H10N2O2.CS2/c18-13-7-3-1-2-4-8(7)14(19)11-9(13)5-6-10-12(11)17-15(20)16-10;15-10-6-5-9-11(12(10)16)14(18)8-4-2-1-3-7(8)13(9)17;2-1-3/h1-6H,(H2,16,17,20);1-6H,15-16H2;.
What are the key properties of 1,2-diaminoanthracene-9,10-dione;methanedithione;2-sulfanylidene-1,3-dihydronaphtho[3,2-e]benzimidazole-6,11-dione?
1,2-diaminoanthracene-9,10-dione;methanedithione;2-sulfanylidene-1,3-dihydronaphtho[3,2-e]benzimidazole-6,11-dione has a molecular weight of 594.70 g/mol, XLogP of 5.65, 0 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diaminoanthracene-9,10-dione;methanedithione;2-sulfanylidene-1,3-dihydronaphtho[3,2-e]benzimidazole-6,11-dione is sourced from PubChem (CID 169431484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).