1-[5-bromo-1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2-methoxyphenyl)thiourea

C25H23BrN4O2S — CID 3484995

IUPAC1-[5-bromo-1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)/N=N/c1c(O)n(Cc2cc(C)ccc2C)c2ccc(Br)cc12
InChIInChI=1S/C25H23BrN4O2S/c1-15-8-9-16(2)17(12-15)14-30-21-11-10-18(26)13-19(21)23(24(30)31)28-29-25(33)27-20-6-4-5-7-22(20)32-3/h4-13,31H,14H2,1-3H3,(H,27,33)/b29-28+
InChIKeyFEMOHMHVVTUAME-ZQHSETAFSA-N
MW523.46 g/mol
LogP7.26
Rot. Bonds5

About 1-[5-bromo-1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2-methoxyphenyl)thiourea

1-[5-bromo-1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2-methoxyphenyl)thiourea (PubChem CID 3484995) has the molecular formula C25H23BrN4O2S and a molecular weight of 523.46 g/mol. Its IUPAC name is 1-[5-bromo-1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[5-bromo-1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2-methoxyphenyl)thiourea
PubChem CID3484995
Molecular FormulaC25H23BrN4O2S
Molecular Weight523.46 g/mol
Exact Mass522.07
IUPAC Name1-[5-bromo-1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)/N=N/c1c(O)n(Cc2cc(C)ccc2C)c2ccc(Br)cc12
InChIInChI=1S/C25H23BrN4O2S/c1-15-8-9-16(2)17(12-15)14-30-21-11-10-18(26)13-19(21)23(24(30)31)28-29-25(33)27-20-6-4-5-7-22(20)32-3/h4-13,31H,14H2,1-3H3,(H,27,33)/b29-28+
InChIKeyFEMOHMHVVTUAME-ZQHSETAFSA-N
XLogP7.26
TPSA71.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.46
LogP ≤ 57.26
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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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-[5-bromo-1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2-methoxyphenyl)thiourea (CID 3484995) is 1-[5-bromo-1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[5-bromo-1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-[5-bromo-1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)/N=N/c1c(O)n(Cc2cc(C)ccc2C)c2ccc(Br)cc12.
What is the InChIKey of 1-[5-bromo-1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2-methoxyphenyl)thiourea?
The InChIKey is FEMOHMHVVTUAME-ZQHSETAFSA-N. The full InChI is InChI=1S/C25H23BrN4O2S/c1-15-8-9-16(2)17(12-15)14-30-21-11-10-18(26)13-19(21)23(24(30)31)28-29-25(33)27-20-6-4-5-7-22(20)32-3/h4-13,31H,14H2,1-3H3,(H,27,33)/b29-28+.
What are the key properties of 1-[5-bromo-1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2-methoxyphenyl)thiourea?
1-[5-bromo-1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2-methoxyphenyl)thiourea has a molecular weight of 523.46 g/mol, XLogP of 7.26, 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-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 3484995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).