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

C26H20FN5O3S2 — CID 137196913

IUPAC1-[6-fluoro-2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccccc1NC(=S)/N=N/c1c(O)n(Cc2cccc3ccccc23)c2cc(F)ccc12
InChIInChI=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+
InChIKeyAOMXJRMZRAWLCB-NVQSTNCTSA-N
MW533.61 g/mol
LogP5.82
Rot. Bonds5

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 Name1-[6-fluoro-2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea
PubChem CID137196913
Molecular FormulaC26H20FN5O3S2
Molecular Weight533.61 g/mol
Exact Mass533.10
IUPAC Name1-[6-fluoro-2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccccc1NC(=S)/N=N/c1c(O)n(Cc2cccc3ccccc23)c2cc(F)ccc12
InChIInChI=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+
InChIKeyAOMXJRMZRAWLCB-NVQSTNCTSA-N
XLogP5.82
TPSA122.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.61
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).