N-[(E)-[1-(4-methylsulfanylphenyl)-2-phenylethylidene]amino]-2,4-dinitroaniline

C21H18N4O4S — CID 21176257

IUPACN-[(E)-[1-(4-methylsulfanylphenyl)-2-phenylethylidene]amino]-2,4-dinitroaniline
SMILESCSc1ccc(/C(Cc2ccccc2)=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H18N4O4S/c1-30-18-10-7-16(8-11-18)20(13-15-5-3-2-4-6-15)23-22-19-12-9-17(24(26)27)14-21(19)25(28)29/h2-12,14,22H,13H2,1H3/b23-20+
InChIKeyPIWLTDYXOKLFHX-BSYVCWPDSA-N
MW422.47 g/mol
LogP5.28
Rot. Bonds8

About N-[(E)-[1-(4-methylsulfanylphenyl)-2-phenylethylidene]amino]-2,4-dinitroaniline

N-[(E)-[1-(4-methylsulfanylphenyl)-2-phenylethylidene]amino]-2,4-dinitroaniline (PubChem CID 21176257) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is N-[(E)-[1-(4-methylsulfanylphenyl)-2-phenylethylidene]amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-[1-(4-methylsulfanylphenyl)-2-phenylethylidene]amino]-2,4-dinitroaniline
PubChem CID21176257
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC NameN-[(E)-[1-(4-methylsulfanylphenyl)-2-phenylethylidene]amino]-2,4-dinitroaniline
SMILESCSc1ccc(/C(Cc2ccccc2)=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H18N4O4S/c1-30-18-10-7-16(8-11-18)20(13-15-5-3-2-4-6-15)23-22-19-12-9-17(24(26)27)14-21(19)25(28)29/h2-12,14,22H,13H2,1H3/b23-20+
InChIKeyPIWLTDYXOKLFHX-BSYVCWPDSA-N
XLogP5.28
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.47
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline
CID 6105223
2,4-dinitro-N-[(E)-1-phenylbutan-2-ylideneamino]aniline
CID 5385748
(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-4-phenylbutanoic acid
CID 6306782
N-[(E)-(2-ethoxy-1-phenylethylidene)amino]-2,4-dinitroaniline
CID 134094248
(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-5-phenylpentan-2-ol
CID 5369580
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503
N-[(E)-[2-bromo-1-(4-methylphenyl)ethylidene]amino]-2,4-dinitroaniline
CID 21203175
N-(benzhydrylideneamino)-2,4-dinitroaniline
CID 139071012
N-[(E)-(5-chloro-1-phenylpentylidene)amino]-2,4-dinitroaniline
CID 6036510
2,4-dinitro-N-[1-(4-propan-2-ylphenyl)propylideneamino]aniline
CID 4218707
N-[(E)-[1-(4-chlorophenyl)-2-pyridin-1-ium-1-ylethylidene]amino]-2,4-dinitroaniline
CID 45045290
N-[(Z)-[1-(4-chlorophenyl)-2-pyridin-1-ium-1-ylethylidene]amino]-2,4-dinitroaniline
CID 6048573

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(4-methylsulfanylphenyl)-2-phenylethylidene]amino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-[1-(4-methylsulfanylphenyl)-2-phenylethylidene]amino]-2,4-dinitroaniline (CID 21176257) is N-[(E)-[1-(4-methylsulfanylphenyl)-2-phenylethylidene]amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-[1-(4-methylsulfanylphenyl)-2-phenylethylidene]amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-[1-(4-methylsulfanylphenyl)-2-phenylethylidene]amino]-2,4-dinitroaniline is CSc1ccc(/C(Cc2ccccc2)=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(E)-[1-(4-methylsulfanylphenyl)-2-phenylethylidene]amino]-2,4-dinitroaniline?
The InChIKey is PIWLTDYXOKLFHX-BSYVCWPDSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-30-18-10-7-16(8-11-18)20(13-15-5-3-2-4-6-15)23-22-19-12-9-17(24(26)27)14-21(19)25(28)29/h2-12,14,22H,13H2,1H3/b23-20+.
What are the key properties of N-[(E)-[1-(4-methylsulfanylphenyl)-2-phenylethylidene]amino]-2,4-dinitroaniline?
N-[(E)-[1-(4-methylsulfanylphenyl)-2-phenylethylidene]amino]-2,4-dinitroaniline has a molecular weight of 422.47 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(4-methylsulfanylphenyl)-2-phenylethylidene]amino]-2,4-dinitroaniline is sourced from PubChem (CID 21176257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).