1-[6-bromo-2-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea

C23H17BrF3N5O3S2 — CID 137197168

IUPAC1-[6-bromo-2-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccccc1NC(=S)/N=N/c1c(O)n(Cc2ccccc2C(F)(F)F)c2cc(Br)ccc12
InChIInChI=1S/C23H17BrF3N5O3S2/c24-14-9-10-15-18(11-14)32(12-13-5-1-2-6-16(13)23(25,26)27)21(33)20(15)30-31-22(36)29-17-7-3-4-8-19(17)37(28,34)35/h1-11,33H,12H2,(H,29,36)(H2,28,34,35)/b31-30+
InChIKeyKJVFEBHRXKTSBO-NVQSTNCTSA-N
MW612.45 g/mol
LogP6.30
Rot. Bonds5

About 1-[6-bromo-2-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea

1-[6-bromo-2-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea (PubChem CID 137197168) has the molecular formula C23H17BrF3N5O3S2 and a molecular weight of 612.45 g/mol. Its IUPAC name is 1-[6-bromo-2-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-[6-bromo-2-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea
PubChem CID137197168
Molecular FormulaC23H17BrF3N5O3S2
Molecular Weight612.45 g/mol
Exact Mass610.99
IUPAC Name1-[6-bromo-2-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccccc1NC(=S)/N=N/c1c(O)n(Cc2ccccc2C(F)(F)F)c2cc(Br)ccc12
InChIInChI=1S/C23H17BrF3N5O3S2/c24-14-9-10-15-18(11-14)32(12-13-5-1-2-6-16(13)23(25,26)27)21(33)20(15)30-31-22(36)29-17-7-3-4-8-19(17)37(28,34)35/h1-11,33H,12H2,(H,29,36)(H2,28,34,35)/b31-30+
InChIKeyKJVFEBHRXKTSBO-NVQSTNCTSA-N
XLogP6.30
TPSA122.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.45
LogP ≤ 56.30
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-(6-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea
CID 137196998
1-[2-hydroxy-1-(naphthalen-1-ylmethyl)-7-(trifluoromethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea
CID 137196880
1-[6-fluoro-2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea
CID 137196913
1-[7-chloro-2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea
CID 137196908
1-(5,7-dibromo-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea
CID 137197012
1-(7-chloro-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea
CID 137197136
1-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2-methylphenyl)thiourea
CID 3612981
1-[5-bromo-1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(3-chloro-4-methoxyphenyl)thiourea
CID 4249797
1-[(5-chloro-2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(2-sulfamoylphenyl)thiourea
CID 137197067
2-[[5-bromo-2-(trifluoromethyl)anilino]methyl]phenol
CID 107286631
1-(1-benzyl-5,7-dichloro-2-hydroxyindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea
CID 137196870
2,5-dibromo-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 2497166

Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-2-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea?
The IUPAC name of 1-[6-bromo-2-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea (CID 137197168) is 1-[6-bromo-2-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-[6-bromo-2-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-[6-bromo-2-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea is NS(=O)(=O)c1ccccc1NC(=S)/N=N/c1c(O)n(Cc2ccccc2C(F)(F)F)c2cc(Br)ccc12.
What is the InChIKey of 1-[6-bromo-2-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea?
The InChIKey is KJVFEBHRXKTSBO-NVQSTNCTSA-N. The full InChI is InChI=1S/C23H17BrF3N5O3S2/c24-14-9-10-15-18(11-14)32(12-13-5-1-2-6-16(13)23(25,26)27)21(33)20(15)30-31-22(36)29-17-7-3-4-8-19(17)37(28,34)35/h1-11,33H,12H2,(H,29,36)(H2,28,34,35)/b31-30+.
What are the key properties of 1-[6-bromo-2-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea?
1-[6-bromo-2-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea has a molecular weight of 612.45 g/mol, XLogP of 6.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-bromo-2-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea is sourced from PubChem (CID 137197168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).