1-(4-methylphenyl)-3-[2-[(13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]urea

C23H28N8O2S — CID 143249292

About 1-(4-methylphenyl)-3-[2-[(13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]urea

1-(4-methylphenyl)-3-[2-[(13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]urea (PubChem CID 143249292) has the molecular formula C23H28N8O2S and a molecular weight of 480.60 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[2-[(13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]urea.

Molecular Properties

• Compound Name: 1-(4-methylphenyl)-3-[2-[(13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]urea
• PubChem CID: 143249292
• Molecular Formula: C23H28N8O2S
• Molecular Weight: 480.60 g/mol
• Exact Mass: 480.21
• IUPAC Name: 1-(4-methylphenyl)-3-[2-[(13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]urea
• SMILES: Cc1ccc(NC(=O)NCCNc2cnc3nc2NCCCNS(=O)c2cccc(c2)N3)cc1
• InChI: InChI=1S/C23H28N8O2S/c1-16-6-8-17(9-7-16)30-23(32)26-13-12-24-20-15-27-22-29-18-4-2-5-19(14-18)34(33)28-11-3-10-25-21(20)31-22/h2,4-9,14-15,24,28H,3,10-13H2,1H3,(H2,26,30,32)(H2,25,27,29,31)
• InChIKey: XUYMXFYRZWZQLI-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 132.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.60
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[2-[(13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]urea?

The IUPAC name of 1-(4-methylphenyl)-3-[2-[(13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]urea (CID 143249292) is 1-(4-methylphenyl)-3-[2-[(13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]urea.

What is the SMILES notation for 1-(4-methylphenyl)-3-[2-[(13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]urea?

The canonical SMILES for 1-(4-methylphenyl)-3-[2-[(13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]urea is Cc1ccc(NC(=O)NCCNc2cnc3nc2NCCCNS(=O)c2cccc(c2)N3)cc1.

What is the InChIKey of 1-(4-methylphenyl)-3-[2-[(13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]urea?

The InChIKey is XUYMXFYRZWZQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O2S/c1-16-6-8-17(9-7-16)30-23(32)26-13-12-24-20-15-27-22-29-18-4-2-5-19(14-18)34(33)28-11-3-10-25-21(20)31-22/h2,4-9,14-15,24,28H,3,10-13H2,1H3,(H2,26,30,32)(H2,25,27,29,31).

What are the key properties of 1-(4-methylphenyl)-3-[2-[(13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]urea?

1-(4-methylphenyl)-3-[2-[(13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]urea has a molecular weight of 480.60 g/mol, XLogP of 3.19, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methylphenyl)-3-[2-[(13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]urea is sourced from PubChem (CID 143249292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).