1-[5-bromo-2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea

C26H25BrN4OS — CID 4055695

IUPAC1-[5-bromo-2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea
SMILESCc1cccc(Cn2c(O)c(/N=N/C(=S)Nc3c(C)cc(C)cc3C)c3cc(Br)ccc32)c1
InChIInChI=1S/C26H25BrN4OS/c1-15-6-5-7-19(12-15)14-31-22-9-8-20(27)13-21(22)24(25(31)32)29-30-26(33)28-23-17(3)10-16(2)11-18(23)4/h5-13,32H,14H2,1-4H3,(H,28,33)/b30-29+
InChIKeyVECUKUSKPLDLOC-QVIHXGFCSA-N
MW521.48 g/mol
LogP7.87
Rot. Bonds4

About 1-[5-bromo-2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea

1-[5-bromo-2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea (PubChem CID 4055695) has the molecular formula C26H25BrN4OS and a molecular weight of 521.48 g/mol. Its IUPAC name is 1-[5-bromo-2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[5-bromo-2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea
PubChem CID4055695
Molecular FormulaC26H25BrN4OS
Molecular Weight521.48 g/mol
Exact Mass520.09
IUPAC Name1-[5-bromo-2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea
SMILESCc1cccc(Cn2c(O)c(/N=N/C(=S)Nc3c(C)cc(C)cc3C)c3cc(Br)ccc32)c1
InChIInChI=1S/C26H25BrN4OS/c1-15-6-5-7-19(12-15)14-31-22-9-8-20(27)13-21(22)24(25(31)32)29-30-26(33)28-23-17(3)10-16(2)11-18(23)4/h5-13,32H,14H2,1-4H3,(H,28,33)/b30-29+
InChIKeyVECUKUSKPLDLOC-QVIHXGFCSA-N
XLogP7.87
TPSA61.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.48
LogP ≤ 57.87
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'}

Analyze 1-[5-bromo-2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea?
The IUPAC name of 1-[5-bromo-2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea (CID 4055695) is 1-[5-bromo-2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea.
What is the SMILES notation for 1-[5-bromo-2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea?
The canonical SMILES for 1-[5-bromo-2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea is Cc1cccc(Cn2c(O)c(/N=N/C(=S)Nc3c(C)cc(C)cc3C)c3cc(Br)ccc32)c1.
What is the InChIKey of 1-[5-bromo-2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea?
The InChIKey is VECUKUSKPLDLOC-QVIHXGFCSA-N. The full InChI is InChI=1S/C26H25BrN4OS/c1-15-6-5-7-19(12-15)14-31-22-9-8-20(27)13-21(22)24(25(31)32)29-30-26(33)28-23-17(3)10-16(2)11-18(23)4/h5-13,32H,14H2,1-4H3,(H,28,33)/b30-29+.
What are the key properties of 1-[5-bromo-2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea?
1-[5-bromo-2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea has a molecular weight of 521.48 g/mol, XLogP of 7.87, 4 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-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea is sourced from PubChem (CID 4055695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).