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

C26H20ClN5O3S2 — CID 137196908

IUPAC1-[7-chloro-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)c2c(Cl)cccc12
InChIInChI=1S/C26H20ClN5O3S2/c27-20-12-6-11-19-23(30-31-26(36)29-21-13-3-4-14-22(21)37(28,34)35)25(33)32(24(19)20)15-17-9-5-8-16-7-1-2-10-18(16)17/h1-14,33H,15H2,(H,29,36)(H2,28,34,35)/b31-30+
InChIKeyLEWOIDMBYKAKNK-NVQSTNCTSA-N
MW550.07 g/mol
LogP6.33
Rot. Bonds5

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

1-[7-chloro-2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea (PubChem CID 137196908) has the molecular formula C26H20ClN5O3S2 and a molecular weight of 550.07 g/mol. Its IUPAC name is 1-[7-chloro-2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-[7-chloro-2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea
PubChem CID137196908
Molecular FormulaC26H20ClN5O3S2
Molecular Weight550.07 g/mol
Exact Mass549.07
IUPAC Name1-[7-chloro-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)c2c(Cl)cccc12
InChIInChI=1S/C26H20ClN5O3S2/c27-20-12-6-11-19-23(30-31-26(36)29-21-13-3-4-14-22(21)37(28,34)35)25(33)32(24(19)20)15-17-9-5-8-16-7-1-2-10-18(16)17/h1-14,33H,15H2,(H,29,36)(H2,28,34,35)/b31-30+
InChIKeyLEWOIDMBYKAKNK-NVQSTNCTSA-N
XLogP6.33
TPSA122.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.07
LogP ≤ 56.33
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'}

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Related Compounds

1-[2-hydroxy-1-(naphthalen-1-ylmethyl)-7-(trifluoromethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea
CID 137196880
1-(7-chloro-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea
CID 137197136
1-[6-fluoro-2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea
CID 137196913
1-[6-bromo-2-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea
CID 137197168
1-(1-benzyl-5,7-dichloro-2-hydroxyindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea
CID 137196870
1-(6-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea
CID 137196998
1-(5,7-dibromo-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea
CID 137197012
2-chloro-N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]iminobenzamide
CID 137172299
1-[(5-chloro-2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(2-sulfamoylphenyl)thiourea
CID 137197067
1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-(2-nitrophenyl)thiourea
CID 4541469
1-(2-chlorophenyl)-3-(2-sulfamoylphenyl)urea
CID 61131953
[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]iminourea
CID 2406850

Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea?
The IUPAC name of 1-[7-chloro-2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea (CID 137196908) is 1-[7-chloro-2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-[7-chloro-2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-[7-chloro-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)c2c(Cl)cccc12.
What is the InChIKey of 1-[7-chloro-2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea?
The InChIKey is LEWOIDMBYKAKNK-NVQSTNCTSA-N. The full InChI is InChI=1S/C26H20ClN5O3S2/c27-20-12-6-11-19-23(30-31-26(36)29-21-13-3-4-14-22(21)37(28,34)35)25(33)32(24(19)20)15-17-9-5-8-16-7-1-2-10-18(16)17/h1-14,33H,15H2,(H,29,36)(H2,28,34,35)/b31-30+.
What are the key properties of 1-[7-chloro-2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea?
1-[7-chloro-2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea has a molecular weight of 550.07 g/mol, XLogP of 6.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea is sourced from PubChem (CID 137196908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).