2,4-dinitro-N-[(Z)-(1-phenyl-2-phenylsulfanylethylidene)amino]aniline

C20H16N4O4S — CID 135086039

IUPAC2,4-dinitro-N-[(Z)-(1-phenyl-2-phenylsulfanylethylidene)amino]aniline
SMILESO=[N+]([O-])c1ccc(N/N=C(\CSc2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16N4O4S/c25-23(26)16-11-12-18(20(13-16)24(27)28)21-22-19(15-7-3-1-4-8-15)14-29-17-9-5-2-6-10-17/h1-13,21H,14H2/b22-19+
InChIKeyIHGLEOAHWGTGKS-ZBJSNUHESA-N
MW408.44 g/mol
LogP5.11
Rot. Bonds8

About 2,4-dinitro-N-[(Z)-(1-phenyl-2-phenylsulfanylethylidene)amino]aniline

2,4-dinitro-N-[(Z)-(1-phenyl-2-phenylsulfanylethylidene)amino]aniline (PubChem CID 135086039) has the molecular formula C20H16N4O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is 2,4-dinitro-N-[(Z)-(1-phenyl-2-phenylsulfanylethylidene)amino]aniline.

Molecular Properties

Compound Name2,4-dinitro-N-[(Z)-(1-phenyl-2-phenylsulfanylethylidene)amino]aniline
PubChem CID135086039
Molecular FormulaC20H16N4O4S
Molecular Weight408.44 g/mol
Exact Mass408.09
IUPAC Name2,4-dinitro-N-[(Z)-(1-phenyl-2-phenylsulfanylethylidene)amino]aniline
SMILESO=[N+]([O-])c1ccc(N/N=C(\CSc2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16N4O4S/c25-23(26)16-11-12-18(20(13-16)24(27)28)21-22-19(15-7-3-1-4-8-15)14-29-17-9-5-2-6-10-17/h1-13,21H,14H2/b22-19+
InChIKeyIHGLEOAHWGTGKS-ZBJSNUHESA-N
XLogP5.11
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.44
LogP ≤ 55.11
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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Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-[(Z)-(1-phenyl-2-phenylsulfanylethylidene)amino]aniline?
The IUPAC name of 2,4-dinitro-N-[(Z)-(1-phenyl-2-phenylsulfanylethylidene)amino]aniline (CID 135086039) is 2,4-dinitro-N-[(Z)-(1-phenyl-2-phenylsulfanylethylidene)amino]aniline.
What is the SMILES notation for 2,4-dinitro-N-[(Z)-(1-phenyl-2-phenylsulfanylethylidene)amino]aniline?
The canonical SMILES for 2,4-dinitro-N-[(Z)-(1-phenyl-2-phenylsulfanylethylidene)amino]aniline is O=[N+]([O-])c1ccc(N/N=C(\CSc2ccccc2)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4-dinitro-N-[(Z)-(1-phenyl-2-phenylsulfanylethylidene)amino]aniline?
The InChIKey is IHGLEOAHWGTGKS-ZBJSNUHESA-N. The full InChI is InChI=1S/C20H16N4O4S/c25-23(26)16-11-12-18(20(13-16)24(27)28)21-22-19(15-7-3-1-4-8-15)14-29-17-9-5-2-6-10-17/h1-13,21H,14H2/b22-19+.
What are the key properties of 2,4-dinitro-N-[(Z)-(1-phenyl-2-phenylsulfanylethylidene)amino]aniline?
2,4-dinitro-N-[(Z)-(1-phenyl-2-phenylsulfanylethylidene)amino]aniline has a molecular weight of 408.44 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-[(Z)-(1-phenyl-2-phenylsulfanylethylidene)amino]aniline is sourced from PubChem (CID 135086039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).