[amino(phenyl)methyl] 4-[3-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]benzenecarboximidothioate

C46H34N4S — CID 155470469

About [amino(phenyl)methyl] 4-[3-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]benzenecarboximidothioate

[amino(phenyl)methyl] 4-[3-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]benzenecarboximidothioate (PubChem CID 155470469) has the molecular formula C46H34N4S and a molecular weight of 674.87 g/mol. Its IUPAC name is [amino(phenyl)methyl] 4-[3-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]benzenecarboximidothioate.

Molecular Properties

• Compound Name: [amino(phenyl)methyl] 4-[3-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]benzenecarboximidothioate
• PubChem CID: 155470469
• Molecular Formula: C46H34N4S
• Molecular Weight: 674.87 g/mol
• Exact Mass: 674.25
• IUPAC Name: [amino(phenyl)methyl] 4-[3-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]benzenecarboximidothioate
• SMILES: [H]/N=C(\SC(N)c1ccccc1)c1ccc(-c2cc3ccccc3cc2-c2ccccc2-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C46H34N4S/c47-44(33-16-6-2-7-17-33)51-45(48)34-26-24-31(25-27-34)40-28-36-20-10-11-21-37(36)29-41(40)38-22-12-13-23-39(38)43-30-42(32-14-4-1-5-15-32)49-46(50-43)35-18-8-3-9-19-35/h1-30,44,48H,47H2/b48-45-
• InChIKey: DKPAXWXCYCZEAU-JPKXHTHCSA-N
• XLogP: 11.68
• TPSA: 75.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.87
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [amino(phenyl)methyl] 4-[3-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]benzenecarboximidothioate?

The IUPAC name of [amino(phenyl)methyl] 4-[3-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]benzenecarboximidothioate (CID 155470469) is [amino(phenyl)methyl] 4-[3-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]benzenecarboximidothioate.

What is the SMILES notation for [amino(phenyl)methyl] 4-[3-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]benzenecarboximidothioate?

The canonical SMILES for [amino(phenyl)methyl] 4-[3-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]benzenecarboximidothioate is [H]/N=C(\SC(N)c1ccccc1)c1ccc(-c2cc3ccccc3cc2-c2ccccc2-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of [amino(phenyl)methyl] 4-[3-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]benzenecarboximidothioate?

The InChIKey is DKPAXWXCYCZEAU-JPKXHTHCSA-N. The full InChI is InChI=1S/C46H34N4S/c47-44(33-16-6-2-7-17-33)51-45(48)34-26-24-31(25-27-34)40-28-36-20-10-11-21-37(36)29-41(40)38-22-12-13-23-39(38)43-30-42(32-14-4-1-5-15-32)49-46(50-43)35-18-8-3-9-19-35/h1-30,44,48H,47H2/b48-45-.

What are the key properties of [amino(phenyl)methyl] 4-[3-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]benzenecarboximidothioate?

[amino(phenyl)methyl] 4-[3-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]benzenecarboximidothioate has a molecular weight of 674.87 g/mol, XLogP of 11.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [amino(phenyl)methyl] 4-[3-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]benzenecarboximidothioate is sourced from PubChem (CID 155470469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).