1-[2-hydroxy-1-(naphthalen-2-ylmethyl)-5-(trifluoromethoxy)indol-3-yl]imino-3-(4-sulfamoylphenyl)thiourea

C27H20F3N5O4S2 — CID 137196910

About 1-[2-hydroxy-1-(naphthalen-2-ylmethyl)-5-(trifluoromethoxy)indol-3-yl]imino-3-(4-sulfamoylphenyl)thiourea

1-[2-hydroxy-1-(naphthalen-2-ylmethyl)-5-(trifluoromethoxy)indol-3-yl]imino-3-(4-sulfamoylphenyl)thiourea (PubChem CID 137196910) has the molecular formula C27H20F3N5O4S2 and a molecular weight of 599.62 g/mol. Its IUPAC name is 1-[2-hydroxy-1-(naphthalen-2-ylmethyl)-5-(trifluoromethoxy)indol-3-yl]imino-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[2-hydroxy-1-(naphthalen-2-ylmethyl)-5-(trifluoromethoxy)indol-3-yl]imino-3-(4-sulfamoylphenyl)thiourea
• PubChem CID: 137196910
• Molecular Formula: C27H20F3N5O4S2
• Molecular Weight: 599.62 g/mol
• Exact Mass: 599.09
• IUPAC Name: 1-[2-hydroxy-1-(naphthalen-2-ylmethyl)-5-(trifluoromethoxy)indol-3-yl]imino-3-(4-sulfamoylphenyl)thiourea
• SMILES: NS(=O)(=O)c1ccc(NC(=S)/N=N/c2c(O)n(Cc3ccc4ccccc4c3)c3ccc(OC(F)(F)F)cc23)cc1
• InChI: InChI=1S/C27H20F3N5O4S2/c28-27(29,30)39-20-9-12-23-22(14-20)24(33-34-26(40)32-19-7-10-21(11-8-19)41(31,37)38)25(36)35(23)15-16-5-6-17-3-1-2-4-18(17)13-16/h1-14,36H,15H2,(H,32,40)(H2,31,37,38)/b34-33+
• InChIKey: AWVCZHFAFTUXRB-JEIPZWNWSA-N
• XLogP: 6.58
• TPSA: 131.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.62
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-2-ylmethyl)-5-(trifluoromethoxy)indol-3-yl]imino-3-(4-sulfamoylphenyl)thiourea?

The IUPAC name of 1-[2-hydroxy-1-(naphthalen-2-ylmethyl)-5-(trifluoromethoxy)indol-3-yl]imino-3-(4-sulfamoylphenyl)thiourea (CID 137196910) is 1-[2-hydroxy-1-(naphthalen-2-ylmethyl)-5-(trifluoromethoxy)indol-3-yl]imino-3-(4-sulfamoylphenyl)thiourea.

What is the SMILES notation for 1-[2-hydroxy-1-(naphthalen-2-ylmethyl)-5-(trifluoromethoxy)indol-3-yl]imino-3-(4-sulfamoylphenyl)thiourea?

The canonical SMILES for 1-[2-hydroxy-1-(naphthalen-2-ylmethyl)-5-(trifluoromethoxy)indol-3-yl]imino-3-(4-sulfamoylphenyl)thiourea is NS(=O)(=O)c1ccc(NC(=S)/N=N/c2c(O)n(Cc3ccc4ccccc4c3)c3ccc(OC(F)(F)F)cc23)cc1.

What is the InChIKey of 1-[2-hydroxy-1-(naphthalen-2-ylmethyl)-5-(trifluoromethoxy)indol-3-yl]imino-3-(4-sulfamoylphenyl)thiourea?

The InChIKey is AWVCZHFAFTUXRB-JEIPZWNWSA-N. The full InChI is InChI=1S/C27H20F3N5O4S2/c28-27(29,30)39-20-9-12-23-22(14-20)24(33-34-26(40)32-19-7-10-21(11-8-19)41(31,37)38)25(36)35(23)15-16-5-6-17-3-1-2-4-18(17)13-16/h1-14,36H,15H2,(H,32,40)(H2,31,37,38)/b34-33+.

What are the key properties of 1-[2-hydroxy-1-(naphthalen-2-ylmethyl)-5-(trifluoromethoxy)indol-3-yl]imino-3-(4-sulfamoylphenyl)thiourea?

1-[2-hydroxy-1-(naphthalen-2-ylmethyl)-5-(trifluoromethoxy)indol-3-yl]imino-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 599.62 g/mol, XLogP of 6.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-hydroxy-1-(naphthalen-2-ylmethyl)-5-(trifluoromethoxy)indol-3-yl]imino-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 137196910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).