1-[6-fluoro-2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea

C26H20FN5O3S2 — CID 137196913

About 1-[6-fluoro-2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea

1-[6-fluoro-2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea (PubChem CID 137196913) has the molecular formula C26H20FN5O3S2 and a molecular weight of 533.61 g/mol. Its IUPAC name is 1-[6-fluoro-2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[6-fluoro-2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea
• PubChem CID: 137196913
• Molecular Formula: C26H20FN5O3S2
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.10
• IUPAC Name: 1-[6-fluoro-2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea
• SMILES: NS(=O)(=O)c1ccccc1NC(=S)/N=N/c1c(O)n(Cc2cccc3ccccc23)c2cc(F)ccc12
• InChI: InChI=1S/C26H20FN5O3S2/c27-18-12-13-20-22(14-18)32(15-17-8-5-7-16-6-1-2-9-19(16)17)25(33)24(20)30-31-26(36)29-21-10-3-4-11-23(21)37(28,34)35/h1-14,33H,15H2,(H,29,36)(H2,28,34,35)/b31-30+
• InChIKey: AOMXJRMZRAWLCB-NVQSTNCTSA-N
• XLogP: 5.82
• TPSA: 122.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	5.82
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-[6-fluoro-2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea?

The IUPAC name of 1-[6-fluoro-2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea (CID 137196913) is 1-[6-fluoro-2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea.

What is the SMILES notation for 1-[6-fluoro-2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea?

The canonical SMILES for 1-[6-fluoro-2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea is NS(=O)(=O)c1ccccc1NC(=S)/N=N/c1c(O)n(Cc2cccc3ccccc23)c2cc(F)ccc12.

What is the InChIKey of 1-[6-fluoro-2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea?

The InChIKey is AOMXJRMZRAWLCB-NVQSTNCTSA-N. The full InChI is InChI=1S/C26H20FN5O3S2/c27-18-12-13-20-22(14-18)32(15-17-8-5-7-16-6-1-2-9-19(16)17)25(33)24(20)30-31-26(36)29-21-10-3-4-11-23(21)37(28,34)35/h1-14,33H,15H2,(H,29,36)(H2,28,34,35)/b31-30+.

What are the key properties of 1-[6-fluoro-2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea?

1-[6-fluoro-2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea has a molecular weight of 533.61 g/mol, XLogP of 5.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-fluoro-2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea is sourced from PubChem (CID 137196913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).