1-[5-bromo-1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(3-chloro-4-methoxyphenyl)thiourea

C23H17BrClFN4O2S — CID 4249797

IUPAC1-[5-bromo-1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(3-chloro-4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)/N=N/c2c(O)n(Cc3ccccc3F)c3ccc(Br)cc23)cc1Cl
InChIInChI=1S/C23H17BrClFN4O2S/c1-32-20-9-7-15(11-17(20)25)27-23(33)29-28-21-16-10-14(24)6-8-19(16)30(22(21)31)12-13-4-2-3-5-18(13)26/h2-11,31H,12H2,1H3,(H,27,33)/b29-28+
InChIKeyCIUYIXPGBKNSSG-ZQHSETAFSA-N
MW547.84 g/mol
LogP7.44
Rot. Bonds5

About 1-[5-bromo-1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(3-chloro-4-methoxyphenyl)thiourea

1-[5-bromo-1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(3-chloro-4-methoxyphenyl)thiourea (PubChem CID 4249797) has the molecular formula C23H17BrClFN4O2S and a molecular weight of 547.84 g/mol. Its IUPAC name is 1-[5-bromo-1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(3-chloro-4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[5-bromo-1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(3-chloro-4-methoxyphenyl)thiourea
PubChem CID4249797
Molecular FormulaC23H17BrClFN4O2S
Molecular Weight547.84 g/mol
Exact Mass545.99
IUPAC Name1-[5-bromo-1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(3-chloro-4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)/N=N/c2c(O)n(Cc3ccccc3F)c3ccc(Br)cc23)cc1Cl
InChIInChI=1S/C23H17BrClFN4O2S/c1-32-20-9-7-15(11-17(20)25)27-23(33)29-28-21-16-10-14(24)6-8-19(16)30(22(21)31)12-13-4-2-3-5-18(13)26/h2-11,31H,12H2,1H3,(H,27,33)/b29-28+
InChIKeyCIUYIXPGBKNSSG-ZQHSETAFSA-N
XLogP7.44
TPSA71.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.84
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3,4-dimethoxyphenyl)-3-(1-ethyl-2-hydroxyindol-3-yl)iminothiourea
CID 4684016
N-[5-bromo-1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-phenoxyacetamide
CID 135726441
1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-methylphenyl)thiourea
CID 4116957
N-[5-bromo-1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-4-nitrobenzamide
CID 135604124
N-[5-bromo-1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]imino-2-methoxybenzamide
CID 3366985
1-[1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-ethylphenyl)thiourea
CID 3358595
N-(3-chloro-4-methoxyphenyl)-1-[(2-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43922023
1-(1-ethyl-2-hydroxy-5-methoxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea
CID 137197131
1-(3-chloro-4-methoxyphenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine
CID 111032792
N-(3-chloro-4-methoxyphenyl)-N'-(2,6-difluorophenyl)propanediamide
CID 108955436
N-(3-chloro-4-methoxyphenyl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide
CID 30152157
1-N-(3-chloro-4-methoxyphenyl)-4-N-(2-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049860

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(3-chloro-4-methoxyphenyl)thiourea?
The IUPAC name of 1-[5-bromo-1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(3-chloro-4-methoxyphenyl)thiourea (CID 4249797) is 1-[5-bromo-1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(3-chloro-4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[5-bromo-1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(3-chloro-4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[5-bromo-1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(3-chloro-4-methoxyphenyl)thiourea is COc1ccc(NC(=S)/N=N/c2c(O)n(Cc3ccccc3F)c3ccc(Br)cc23)cc1Cl.
What is the InChIKey of 1-[5-bromo-1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(3-chloro-4-methoxyphenyl)thiourea?
The InChIKey is CIUYIXPGBKNSSG-ZQHSETAFSA-N. The full InChI is InChI=1S/C23H17BrClFN4O2S/c1-32-20-9-7-15(11-17(20)25)27-23(33)29-28-21-16-10-14(24)6-8-19(16)30(22(21)31)12-13-4-2-3-5-18(13)26/h2-11,31H,12H2,1H3,(H,27,33)/b29-28+.
What are the key properties of 1-[5-bromo-1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(3-chloro-4-methoxyphenyl)thiourea?
1-[5-bromo-1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(3-chloro-4-methoxyphenyl)thiourea has a molecular weight of 547.84 g/mol, XLogP of 7.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(3-chloro-4-methoxyphenyl)thiourea is sourced from PubChem (CID 4249797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).