1-hexyl-3-[4-[[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]phenyl]thiourea

C33H35N9O7S3 — CID 22889752

About 1-hexyl-3-[4-[[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]phenyl]thiourea

1-hexyl-3-[4-[[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]phenyl]thiourea (PubChem CID 22889752) has the molecular formula C33H35N9O7S3 and a molecular weight of 765.90 g/mol. Its IUPAC name is 1-hexyl-3-[4-[[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]phenyl]thiourea.

Molecular Properties

• Compound Name: 1-hexyl-3-[4-[[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]phenyl]thiourea
• PubChem CID: 22889752
• Molecular Formula: C33H35N9O7S3
• Molecular Weight: 765.90 g/mol
• Exact Mass: 765.18
• IUPAC Name: 1-hexyl-3-[4-[[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]phenyl]thiourea
• SMILES: CCCCCCNC(=S)Nc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3ccc(NNC(=O)n4ncc5c([N+](=O)[O-])cccc54)cc3)c2)cc1
• InChI: InChI=1S/C33H35N9O7S3/c1-2-3-4-5-20-34-32(50)36-23-16-18-27(19-17-23)51(46,47)40-26-8-6-9-28(21-26)52(48,49)39-25-14-12-24(13-15-25)37-38-33(43)41-30-10-7-11-31(42(44)45)29(30)22-35-41/h6-19,21-22,37,39-40H,2-5,20H2,1H3,(H,38,43)(H2,34,36,50)
• InChIKey: JLINDUHWUZDRLA-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 218.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	765.90
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-[4-[[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]phenyl]thiourea?

The IUPAC name of 1-hexyl-3-[4-[[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]phenyl]thiourea (CID 22889752) is 1-hexyl-3-[4-[[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]phenyl]thiourea.

What is the SMILES notation for 1-hexyl-3-[4-[[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]phenyl]thiourea?

The canonical SMILES for 1-hexyl-3-[4-[[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]phenyl]thiourea is CCCCCCNC(=S)Nc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3ccc(NNC(=O)n4ncc5c([N+](=O)[O-])cccc54)cc3)c2)cc1.

What is the InChIKey of 1-hexyl-3-[4-[[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]phenyl]thiourea?

The InChIKey is JLINDUHWUZDRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N9O7S3/c1-2-3-4-5-20-34-32(50)36-23-16-18-27(19-17-23)51(46,47)40-26-8-6-9-28(21-26)52(48,49)39-25-14-12-24(13-15-25)37-38-33(43)41-30-10-7-11-31(42(44)45)29(30)22-35-41/h6-19,21-22,37,39-40H,2-5,20H2,1H3,(H,38,43)(H2,34,36,50).

What are the key properties of 1-hexyl-3-[4-[[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]phenyl]thiourea?

1-hexyl-3-[4-[[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]phenyl]thiourea has a molecular weight of 765.90 g/mol, XLogP of 6.00, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hexyl-3-[4-[[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]phenyl]thiourea is sourced from PubChem (CID 22889752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).