1-[2-hydroxy-1-(naphthalen-1-ylmethyl)-7-(trifluoromethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea

C27H20F3N5O3S2 — CID 137196880

About 1-[2-hydroxy-1-(naphthalen-1-ylmethyl)-7-(trifluoromethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea

1-[2-hydroxy-1-(naphthalen-1-ylmethyl)-7-(trifluoromethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea (PubChem CID 137196880) has the molecular formula C27H20F3N5O3S2 and a molecular weight of 583.62 g/mol. Its IUPAC name is 1-[2-hydroxy-1-(naphthalen-1-ylmethyl)-7-(trifluoromethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[2-hydroxy-1-(naphthalen-1-ylmethyl)-7-(trifluoromethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea
• PubChem CID: 137196880
• Molecular Formula: C27H20F3N5O3S2
• Molecular Weight: 583.62 g/mol
• Exact Mass: 583.10
• IUPAC Name: 1-[2-hydroxy-1-(naphthalen-1-ylmethyl)-7-(trifluoromethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea
• SMILES: NS(=O)(=O)c1ccccc1NC(=S)/N=N/c1c(O)n(Cc2cccc3ccccc23)c2c(C(F)(F)F)cccc12
• InChI: InChI=1S/C27H20F3N5O3S2/c28-27(29,30)20-12-6-11-19-23(33-34-26(39)32-21-13-3-4-14-22(21)40(31,37)38)25(36)35(24(19)20)15-17-9-5-8-16-7-1-2-10-18(16)17/h1-14,36H,15H2,(H,32,39)(H2,31,37,38)/b34-33+
• InChIKey: FYOIDXRSPYLQEJ-JEIPZWNWSA-N
• XLogP: 6.70
• TPSA: 122.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.62
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-1-(naphthalen-1-ylmethyl)-7-(trifluoromethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea?

The IUPAC name of 1-[2-hydroxy-1-(naphthalen-1-ylmethyl)-7-(trifluoromethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea (CID 137196880) is 1-[2-hydroxy-1-(naphthalen-1-ylmethyl)-7-(trifluoromethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea.

What is the SMILES notation for 1-[2-hydroxy-1-(naphthalen-1-ylmethyl)-7-(trifluoromethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea?

The canonical SMILES for 1-[2-hydroxy-1-(naphthalen-1-ylmethyl)-7-(trifluoromethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea is NS(=O)(=O)c1ccccc1NC(=S)/N=N/c1c(O)n(Cc2cccc3ccccc23)c2c(C(F)(F)F)cccc12.

What is the InChIKey of 1-[2-hydroxy-1-(naphthalen-1-ylmethyl)-7-(trifluoromethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea?

The InChIKey is FYOIDXRSPYLQEJ-JEIPZWNWSA-N. The full InChI is InChI=1S/C27H20F3N5O3S2/c28-27(29,30)20-12-6-11-19-23(33-34-26(39)32-21-13-3-4-14-22(21)40(31,37)38)25(36)35(24(19)20)15-17-9-5-8-16-7-1-2-10-18(16)17/h1-14,36H,15H2,(H,32,39)(H2,31,37,38)/b34-33+.

What are the key properties of 1-[2-hydroxy-1-(naphthalen-1-ylmethyl)-7-(trifluoromethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea?

1-[2-hydroxy-1-(naphthalen-1-ylmethyl)-7-(trifluoromethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea has a molecular weight of 583.62 g/mol, XLogP of 6.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-hydroxy-1-(naphthalen-1-ylmethyl)-7-(trifluoromethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea is sourced from PubChem (CID 137196880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).