1-(1-benzyl-5,7-dichloro-2-hydroxyindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea

C22H17Cl2N5O3S2 — CID 137196870

IUPAC1-(1-benzyl-5,7-dichloro-2-hydroxyindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1cccc(NC(=S)/N=N/c2c(O)n(Cc3ccccc3)c3c(Cl)cc(Cl)cc23)c1
InChIInChI=1S/C22H17Cl2N5O3S2/c23-14-9-17-19(27-28-22(33)26-15-7-4-8-16(11-15)34(25,31)32)21(30)29(20(17)18(24)10-14)12-13-5-2-1-3-6-13/h1-11,30H,12H2,(H,26,33)(H2,25,31,32)/b28-27+
InChIKeyUMDFKAAFHICSOU-BYYHNAKLSA-N
MW534.45 g/mol
LogP5.83
Rot. Bonds5

About 1-(1-benzyl-5,7-dichloro-2-hydroxyindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea

1-(1-benzyl-5,7-dichloro-2-hydroxyindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea (PubChem CID 137196870) has the molecular formula C22H17Cl2N5O3S2 and a molecular weight of 534.45 g/mol. Its IUPAC name is 1-(1-benzyl-5,7-dichloro-2-hydroxyindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-(1-benzyl-5,7-dichloro-2-hydroxyindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea
PubChem CID137196870
Molecular FormulaC22H17Cl2N5O3S2
Molecular Weight534.45 g/mol
Exact Mass533.01
IUPAC Name1-(1-benzyl-5,7-dichloro-2-hydroxyindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1cccc(NC(=S)/N=N/c2c(O)n(Cc3ccccc3)c3c(Cl)cc(Cl)cc23)c1
InChIInChI=1S/C22H17Cl2N5O3S2/c23-14-9-17-19(27-28-22(33)26-15-7-4-8-16(11-15)34(25,31)32)21(30)29(20(17)18(24)10-14)12-13-5-2-1-3-6-13/h1-11,30H,12H2,(H,26,33)(H2,25,31,32)/b28-27+
InChIKeyUMDFKAAFHICSOU-BYYHNAKLSA-N
XLogP5.83
TPSA122.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.45
LogP ≤ 55.83
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-(1-benzyl-5,7-dichloro-2-hydroxyindol-3-yl)imino-3-(3-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

Related Compounds

1-(5,7-dichloro-2-hydroxy-1-methylindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea
CID 137196961
1-(2-hydroxy-1-methylindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea
CID 137215388
1-[7-chloro-2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea
CID 137196908
1-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-(3-sulfamoylphenyl)thiourea
CID 137196846
1-[2-hydroxy-1-(naphthalen-2-ylmethyl)-5-(trifluoromethoxy)indol-3-yl]imino-3-(4-sulfamoylphenyl)thiourea
CID 137196910
1-(7-chloro-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea
CID 137197136
1-[2-hydroxy-1-(naphthalen-2-ylmethyl)-5-propan-2-ylindol-3-yl]imino-3-(4-sulfamoylphenyl)thiourea
CID 137197069
1-[(5-chloro-2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(2-sulfamoylphenyl)thiourea
CID 137197067
1-(3-chloro-4-methoxyphenyl)-3-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]iminothiourea
CID 4124725
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide
CID 55318349
1-[2-hydroxy-1-(naphthalen-1-ylmethyl)-7-(trifluoromethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea
CID 137196880
1-(5,7-dibromo-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea
CID 137197012

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-5,7-dichloro-2-hydroxyindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea?
The IUPAC name of 1-(1-benzyl-5,7-dichloro-2-hydroxyindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea (CID 137196870) is 1-(1-benzyl-5,7-dichloro-2-hydroxyindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-(1-benzyl-5,7-dichloro-2-hydroxyindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-(1-benzyl-5,7-dichloro-2-hydroxyindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea is NS(=O)(=O)c1cccc(NC(=S)/N=N/c2c(O)n(Cc3ccccc3)c3c(Cl)cc(Cl)cc23)c1.
What is the InChIKey of 1-(1-benzyl-5,7-dichloro-2-hydroxyindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea?
The InChIKey is UMDFKAAFHICSOU-BYYHNAKLSA-N. The full InChI is InChI=1S/C22H17Cl2N5O3S2/c23-14-9-17-19(27-28-22(33)26-15-7-4-8-16(11-15)34(25,31)32)21(30)29(20(17)18(24)10-14)12-13-5-2-1-3-6-13/h1-11,30H,12H2,(H,26,33)(H2,25,31,32)/b28-27+.
What are the key properties of 1-(1-benzyl-5,7-dichloro-2-hydroxyindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea?
1-(1-benzyl-5,7-dichloro-2-hydroxyindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea has a molecular weight of 534.45 g/mol, XLogP of 5.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-5,7-dichloro-2-hydroxyindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea is sourced from PubChem (CID 137196870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).