1-[5-bromo-2-hydroxy-1-[(4-methylphenyl)methyl]indol-3-yl]imino-3-(4-ethylphenyl)thiourea

C25H23BrN4OS — CID 3595751

IUPAC1-[5-bromo-2-hydroxy-1-[(4-methylphenyl)methyl]indol-3-yl]imino-3-(4-ethylphenyl)thiourea
SMILESCCc1ccc(NC(=S)/N=N/c2c(O)n(Cc3ccc(C)cc3)c3ccc(Br)cc23)cc1
InChIInChI=1S/C25H23BrN4OS/c1-3-17-8-11-20(12-9-17)27-25(32)29-28-23-21-14-19(26)10-13-22(21)30(24(23)31)15-18-6-4-16(2)5-7-18/h4-14,31H,3,15H2,1-2H3,(H,27,32)/b29-28+
InChIKeySRLBHRFIMXXCMZ-ZQHSETAFSA-N
MW507.46 g/mol
LogP7.51
Rot. Bonds5

About 1-[5-bromo-2-hydroxy-1-[(4-methylphenyl)methyl]indol-3-yl]imino-3-(4-ethylphenyl)thiourea

1-[5-bromo-2-hydroxy-1-[(4-methylphenyl)methyl]indol-3-yl]imino-3-(4-ethylphenyl)thiourea (PubChem CID 3595751) has the molecular formula C25H23BrN4OS and a molecular weight of 507.46 g/mol. Its IUPAC name is 1-[5-bromo-2-hydroxy-1-[(4-methylphenyl)methyl]indol-3-yl]imino-3-(4-ethylphenyl)thiourea.

Molecular Properties

Compound Name1-[5-bromo-2-hydroxy-1-[(4-methylphenyl)methyl]indol-3-yl]imino-3-(4-ethylphenyl)thiourea
PubChem CID3595751
Molecular FormulaC25H23BrN4OS
Molecular Weight507.46 g/mol
Exact Mass506.08
IUPAC Name1-[5-bromo-2-hydroxy-1-[(4-methylphenyl)methyl]indol-3-yl]imino-3-(4-ethylphenyl)thiourea
SMILESCCc1ccc(NC(=S)/N=N/c2c(O)n(Cc3ccc(C)cc3)c3ccc(Br)cc23)cc1
InChIInChI=1S/C25H23BrN4OS/c1-3-17-8-11-20(12-9-17)27-25(32)29-28-23-21-14-19(26)10-13-22(21)30(24(23)31)15-18-6-4-16(2)5-7-18/h4-14,31H,3,15H2,1-2H3,(H,27,32)/b29-28+
InChIKeySRLBHRFIMXXCMZ-ZQHSETAFSA-N
XLogP7.51
TPSA61.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.46
LogP ≤ 57.51
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-prop-2-enylindol-3-yl)imino-3-(4-methylphenyl)thiourea
CID 4253442
1-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-(3,4-dimethylphenyl)thiourea
CID 5128786
1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-methylphenyl)thiourea
CID 4116957
1-[1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-ethylphenyl)thiourea
CID 3358595
1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea
CID 3604671
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-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea
CID 4116966
N'-[1-(2-anilino-2-oxoethyl)-5-bromo-2-hydroxyindol-3-yl]imino-N-(4-methylphenyl)oxamide
CID 4652493
1-(1-ethyl-5-fluoro-2-hydroxyindol-3-yl)imino-3-(4-methoxyphenyl)thiourea
CID 156828461
N-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-methylbenzamide
CID 3984836

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-hydroxy-1-[(4-methylphenyl)methyl]indol-3-yl]imino-3-(4-ethylphenyl)thiourea?
The IUPAC name of 1-[5-bromo-2-hydroxy-1-[(4-methylphenyl)methyl]indol-3-yl]imino-3-(4-ethylphenyl)thiourea (CID 3595751) is 1-[5-bromo-2-hydroxy-1-[(4-methylphenyl)methyl]indol-3-yl]imino-3-(4-ethylphenyl)thiourea.
What is the SMILES notation for 1-[5-bromo-2-hydroxy-1-[(4-methylphenyl)methyl]indol-3-yl]imino-3-(4-ethylphenyl)thiourea?
The canonical SMILES for 1-[5-bromo-2-hydroxy-1-[(4-methylphenyl)methyl]indol-3-yl]imino-3-(4-ethylphenyl)thiourea is CCc1ccc(NC(=S)/N=N/c2c(O)n(Cc3ccc(C)cc3)c3ccc(Br)cc23)cc1.
What is the InChIKey of 1-[5-bromo-2-hydroxy-1-[(4-methylphenyl)methyl]indol-3-yl]imino-3-(4-ethylphenyl)thiourea?
The InChIKey is SRLBHRFIMXXCMZ-ZQHSETAFSA-N. The full InChI is InChI=1S/C25H23BrN4OS/c1-3-17-8-11-20(12-9-17)27-25(32)29-28-23-21-14-19(26)10-13-22(21)30(24(23)31)15-18-6-4-16(2)5-7-18/h4-14,31H,3,15H2,1-2H3,(H,27,32)/b29-28+.
What are the key properties of 1-[5-bromo-2-hydroxy-1-[(4-methylphenyl)methyl]indol-3-yl]imino-3-(4-ethylphenyl)thiourea?
1-[5-bromo-2-hydroxy-1-[(4-methylphenyl)methyl]indol-3-yl]imino-3-(4-ethylphenyl)thiourea has a molecular weight of 507.46 g/mol, XLogP of 7.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-hydroxy-1-[(4-methylphenyl)methyl]indol-3-yl]imino-3-(4-ethylphenyl)thiourea is sourced from PubChem (CID 3595751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).