1-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-(3,4-dimethylphenyl)thiourea

C24H21BrN4OS — CID 5128786

IUPAC1-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-(3,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)/N=N/c2c(O)n(Cc3ccccc3)c3ccc(Br)cc23)cc1C
InChIInChI=1S/C24H21BrN4OS/c1-15-8-10-19(12-16(15)2)26-24(31)28-27-22-20-13-18(25)9-11-21(20)29(23(22)30)14-17-6-4-3-5-7-17/h3-13,30H,14H2,1-2H3,(H,26,31)/b28-27+
InChIKeyYLSXUMQWLMRIFU-BYYHNAKLSA-N
MW493.43 g/mol
LogP7.26
Rot. Bonds4

About 1-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-(3,4-dimethylphenyl)thiourea

1-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-(3,4-dimethylphenyl)thiourea (PubChem CID 5128786) has the molecular formula C24H21BrN4OS and a molecular weight of 493.43 g/mol. Its IUPAC name is 1-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-(3,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-(3,4-dimethylphenyl)thiourea
PubChem CID5128786
Molecular FormulaC24H21BrN4OS
Molecular Weight493.43 g/mol
Exact Mass492.06
IUPAC Name1-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-(3,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)/N=N/c2c(O)n(Cc3ccccc3)c3ccc(Br)cc23)cc1C
InChIInChI=1S/C24H21BrN4OS/c1-15-8-10-19(12-16(15)2)26-24(31)28-27-22-20-13-18(25)9-11-21(20)29(23(22)30)14-17-6-4-3-5-7-17/h3-13,30H,14H2,1-2H3,(H,26,31)/b28-27+
InChIKeyYLSXUMQWLMRIFU-BYYHNAKLSA-N
XLogP7.26
TPSA61.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.43
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[5-bromo-2-hydroxy-1-[(4-methylphenyl)methyl]indol-3-yl]imino-3-(4-ethylphenyl)thiourea
CID 3595751
1-[5-bromo-2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea
CID 4055695
1-[5-bromo-1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(3-chloro-4-methoxyphenyl)thiourea
CID 4249797
1-[5-bromo-1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2-methoxyphenyl)thiourea
CID 3484995
1-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-(4-methylphenyl)thiourea
CID 4253442
N-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-methylbenzamide
CID 3984836
1-(3-chloro-4-methoxyphenyl)-3-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]iminothiourea
CID 4124725
1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-methylphenyl)thiourea
CID 4116957
1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea
CID 4116966
1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea
CID 3604671
1-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2-methylphenyl)thiourea
CID 3612981
1-(3,4-dimethoxyphenyl)-3-(1-ethyl-2-hydroxyindol-3-yl)iminothiourea
CID 4684016

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-(3,4-dimethylphenyl)thiourea?
The IUPAC name of 1-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-(3,4-dimethylphenyl)thiourea (CID 5128786) is 1-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-(3,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-(3,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-(3,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)/N=N/c2c(O)n(Cc3ccccc3)c3ccc(Br)cc23)cc1C.
What is the InChIKey of 1-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-(3,4-dimethylphenyl)thiourea?
The InChIKey is YLSXUMQWLMRIFU-BYYHNAKLSA-N. The full InChI is InChI=1S/C24H21BrN4OS/c1-15-8-10-19(12-16(15)2)26-24(31)28-27-22-20-13-18(25)9-11-21(20)29(23(22)30)14-17-6-4-3-5-7-17/h3-13,30H,14H2,1-2H3,(H,26,31)/b28-27+.
What are the key properties of 1-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-(3,4-dimethylphenyl)thiourea?
1-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-(3,4-dimethylphenyl)thiourea has a molecular weight of 493.43 g/mol, XLogP of 7.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-(3,4-dimethylphenyl)thiourea is sourced from PubChem (CID 5128786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).