1-[(methyl-oxo-phenyl-lambda6-sulfanylidene)amino]-4-nitroanthracene-9,10-dione

C21H14N2O5S — CID 15579035

IUPAC1-[(methyl-oxo-phenyl-lambda6-sulfanylidene)amino]-4-nitroanthracene-9,10-dione
SMILESCS(=O)(=Nc1ccc([N+](=O)[O-])c2c1C(=O)c1ccccc1C2=O)c1ccccc1
InChIInChI=1S/C21H14N2O5S/c1-29(28,13-7-3-2-4-8-13)22-16-11-12-17(23(26)27)19-18(16)20(24)14-9-5-6-10-15(14)21(19)25/h2-12H,1H3
InChIKeyUUSXTPDJVITFDL-UHFFFAOYSA-N
MW406.42 g/mol
LogP4.16
Rot. Bonds3

About 1-[(methyl-oxo-phenyl-lambda6-sulfanylidene)amino]-4-nitroanthracene-9,10-dione

1-[(methyl-oxo-phenyl-lambda6-sulfanylidene)amino]-4-nitroanthracene-9,10-dione (PubChem CID 15579035) has the molecular formula C21H14N2O5S and a molecular weight of 406.42 g/mol. Its IUPAC name is 1-[(methyl-oxo-phenyl-lambda6-sulfanylidene)amino]-4-nitroanthracene-9,10-dione.

Molecular Properties

Compound Name1-[(methyl-oxo-phenyl-lambda6-sulfanylidene)amino]-4-nitroanthracene-9,10-dione
PubChem CID15579035
Molecular FormulaC21H14N2O5S
Molecular Weight406.42 g/mol
Exact Mass406.06
IUPAC Name1-[(methyl-oxo-phenyl-lambda6-sulfanylidene)amino]-4-nitroanthracene-9,10-dione
SMILESCS(=O)(=Nc1ccc([N+](=O)[O-])c2c1C(=O)c1ccccc1C2=O)c1ccccc1
InChIInChI=1S/C21H14N2O5S/c1-29(28,13-7-3-2-4-8-13)22-16-11-12-17(23(26)27)19-18(16)20(24)14-9-5-6-10-15(14)21(19)25/h2-12H,1H3
InChIKeyUUSXTPDJVITFDL-UHFFFAOYSA-N
XLogP4.16
TPSA106.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-fluoro-2-nitrophenyl)imino-methyl-oxo-phenyl-λ6-sulfane
CID 11335376
sodium;1-nitroanthracene-9,10-dione;sulfanide
CID 174790562
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436
1-nitro-4-piperidin-1-ylanthracene-9,10-dione
CID 2846999
1-(2-nitrophenyl)anthracene-9,10-dione
CID 624934
2-methoxy-1,3-dinitroanthracene-9,10-dione
CID 71720652
3-nitroacenaphthylene-1,2-dione
CID 71120165
8-chloro-5-nitro-9,10-dioxoanthracene-2-sulfonic acid
CID 3090905
1,2-difluoro-3-(2-fluorophenyl)-4-nitrobenzene
CID 46314527
methyl-methylimino-oxo-phenyl-lambda6-sulfane
CID 519772
(N-amino-S-methylsulfonimidoyl)benzene
CID 129116146
4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-nitrobenzenesulfonyl chloride
CID 125453006

Frequently Asked Questions

What is the IUPAC name of 1-[(methyl-oxo-phenyl-lambda6-sulfanylidene)amino]-4-nitroanthracene-9,10-dione?
The IUPAC name of 1-[(methyl-oxo-phenyl-lambda6-sulfanylidene)amino]-4-nitroanthracene-9,10-dione (CID 15579035) is 1-[(methyl-oxo-phenyl-lambda6-sulfanylidene)amino]-4-nitroanthracene-9,10-dione.
What is the SMILES notation for 1-[(methyl-oxo-phenyl-lambda6-sulfanylidene)amino]-4-nitroanthracene-9,10-dione?
The canonical SMILES for 1-[(methyl-oxo-phenyl-lambda6-sulfanylidene)amino]-4-nitroanthracene-9,10-dione is CS(=O)(=Nc1ccc([N+](=O)[O-])c2c1C(=O)c1ccccc1C2=O)c1ccccc1.
What is the InChIKey of 1-[(methyl-oxo-phenyl-lambda6-sulfanylidene)amino]-4-nitroanthracene-9,10-dione?
The InChIKey is UUSXTPDJVITFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O5S/c1-29(28,13-7-3-2-4-8-13)22-16-11-12-17(23(26)27)19-18(16)20(24)14-9-5-6-10-15(14)21(19)25/h2-12H,1H3.
What are the key properties of 1-[(methyl-oxo-phenyl-lambda6-sulfanylidene)amino]-4-nitroanthracene-9,10-dione?
1-[(methyl-oxo-phenyl-lambda6-sulfanylidene)amino]-4-nitroanthracene-9,10-dione has a molecular weight of 406.42 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(methyl-oxo-phenyl-lambda6-sulfanylidene)amino]-4-nitroanthracene-9,10-dione is sourced from PubChem (CID 15579035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).