2-(benzenecarboximidoyl)-4-N-(3-phenylphenyl)sulfanylbenzene-1,4-diamine

C25H21N3S — CID 142806416

IUPAC2-(benzenecarboximidoyl)-4-N-(3-phenylphenyl)sulfanylbenzene-1,4-diamine
SMILES[H]/N=C(\c1ccccc1)c1cc(NSc2cccc(-c3ccccc3)c2)ccc1N
InChIInChI=1S/C25H21N3S/c26-24-15-14-21(17-23(24)25(27)19-10-5-2-6-11-19)28-29-22-13-7-12-20(16-22)18-8-3-1-4-9-18/h1-17,27-28H,26H2/b27-25+
InChIKeyQWFIFSMFZRSXIK-IMVLJIQESA-N
MW395.53 g/mol
LogP6.47
Rot. Bonds6

About 2-(benzenecarboximidoyl)-4-N-(3-phenylphenyl)sulfanylbenzene-1,4-diamine

2-(benzenecarboximidoyl)-4-N-(3-phenylphenyl)sulfanylbenzene-1,4-diamine (PubChem CID 142806416) has the molecular formula C25H21N3S and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-(benzenecarboximidoyl)-4-N-(3-phenylphenyl)sulfanylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-(benzenecarboximidoyl)-4-N-(3-phenylphenyl)sulfanylbenzene-1,4-diamine
PubChem CID142806416
Molecular FormulaC25H21N3S
Molecular Weight395.53 g/mol
Exact Mass395.15
IUPAC Name2-(benzenecarboximidoyl)-4-N-(3-phenylphenyl)sulfanylbenzene-1,4-diamine
SMILES[H]/N=C(\c1ccccc1)c1cc(NSc2cccc(-c3ccccc3)c2)ccc1N
InChIInChI=1S/C25H21N3S/c26-24-15-14-21(17-23(24)25(27)19-10-5-2-6-11-19)28-29-22-13-7-12-20(16-22)18-8-3-1-4-9-18/h1-17,27-28H,26H2/b27-25+
InChIKeyQWFIFSMFZRSXIK-IMVLJIQESA-N
XLogP6.47
TPSA61.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.53
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenecarboximidoyl)-4-N-(3-phenylphenyl)sulfanylbenzene-1,4-diamine?
The IUPAC name of 2-(benzenecarboximidoyl)-4-N-(3-phenylphenyl)sulfanylbenzene-1,4-diamine (CID 142806416) is 2-(benzenecarboximidoyl)-4-N-(3-phenylphenyl)sulfanylbenzene-1,4-diamine.
What is the SMILES notation for 2-(benzenecarboximidoyl)-4-N-(3-phenylphenyl)sulfanylbenzene-1,4-diamine?
The canonical SMILES for 2-(benzenecarboximidoyl)-4-N-(3-phenylphenyl)sulfanylbenzene-1,4-diamine is [H]/N=C(\c1ccccc1)c1cc(NSc2cccc(-c3ccccc3)c2)ccc1N.
What is the InChIKey of 2-(benzenecarboximidoyl)-4-N-(3-phenylphenyl)sulfanylbenzene-1,4-diamine?
The InChIKey is QWFIFSMFZRSXIK-IMVLJIQESA-N. The full InChI is InChI=1S/C25H21N3S/c26-24-15-14-21(17-23(24)25(27)19-10-5-2-6-11-19)28-29-22-13-7-12-20(16-22)18-8-3-1-4-9-18/h1-17,27-28H,26H2/b27-25+.
What are the key properties of 2-(benzenecarboximidoyl)-4-N-(3-phenylphenyl)sulfanylbenzene-1,4-diamine?
2-(benzenecarboximidoyl)-4-N-(3-phenylphenyl)sulfanylbenzene-1,4-diamine has a molecular weight of 395.53 g/mol, XLogP of 6.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenecarboximidoyl)-4-N-(3-phenylphenyl)sulfanylbenzene-1,4-diamine is sourced from PubChem (CID 142806416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).