1-[(2-hydroxy-3-methylphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea

C22H22N2O2S — CID 46229518

IUPAC1-[(2-hydroxy-3-methylphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea
SMILESCc1cccc(CN(Cc2ccc(O)cc2)C(=S)Nc2ccccc2)c1O
InChIInChI=1S/C22H22N2O2S/c1-16-6-5-7-18(21(16)26)15-24(14-17-10-12-20(25)13-11-17)22(27)23-19-8-3-2-4-9-19/h2-13,25-26H,14-15H2,1H3,(H,23,27)
InChIKeyLCGCEYCAQPJEBN-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.81
Rot. Bonds5

About 1-[(2-hydroxy-3-methylphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea

1-[(2-hydroxy-3-methylphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea (PubChem CID 46229518) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 1-[(2-hydroxy-3-methylphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(2-hydroxy-3-methylphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea
PubChem CID46229518
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name1-[(2-hydroxy-3-methylphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea
SMILESCc1cccc(CN(Cc2ccc(O)cc2)C(=S)Nc2ccccc2)c1O
InChIInChI=1S/C22H22N2O2S/c1-16-6-5-7-18(21(16)26)15-24(14-17-10-12-20(25)13-11-17)22(27)23-19-8-3-2-4-9-19/h2-13,25-26H,14-15H2,1H3,(H,23,27)
InChIKeyLCGCEYCAQPJEBN-UHFFFAOYSA-N
XLogP4.81
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(2-hydroxy-3-methylphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea 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-[(2-hydroxy-3-methylphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea?
The IUPAC name of 1-[(2-hydroxy-3-methylphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea (CID 46229518) is 1-[(2-hydroxy-3-methylphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[(2-hydroxy-3-methylphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-[(2-hydroxy-3-methylphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea is Cc1cccc(CN(Cc2ccc(O)cc2)C(=S)Nc2ccccc2)c1O.
What is the InChIKey of 1-[(2-hydroxy-3-methylphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea?
The InChIKey is LCGCEYCAQPJEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-16-6-5-7-18(21(16)26)15-24(14-17-10-12-20(25)13-11-17)22(27)23-19-8-3-2-4-9-19/h2-13,25-26H,14-15H2,1H3,(H,23,27).
What are the key properties of 1-[(2-hydroxy-3-methylphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea?
1-[(2-hydroxy-3-methylphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea has a molecular weight of 378.50 g/mol, XLogP of 4.81, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-3-methylphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea is sourced from PubChem (CID 46229518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).