1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea

C23H24N2O2S — CID 46229536

IUPAC1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea
SMILESCc1cc(C)c(O)c(CN(Cc2ccc(O)cc2)C(=S)Nc2ccccc2)c1
InChIInChI=1S/C23H24N2O2S/c1-16-12-17(2)22(27)19(13-16)15-25(14-18-8-10-21(26)11-9-18)23(28)24-20-6-4-3-5-7-20/h3-13,26-27H,14-15H2,1-2H3,(H,24,28)
InChIKeyATUGWBRHDFGSKE-UHFFFAOYSA-N
MW392.52 g/mol
LogP5.11
Rot. Bonds5

About 1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea

1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea (PubChem CID 46229536) has the molecular formula C23H24N2O2S and a molecular weight of 392.52 g/mol. Its IUPAC name is 1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea
PubChem CID46229536
Molecular FormulaC23H24N2O2S
Molecular Weight392.52 g/mol
Exact Mass392.16
IUPAC Name1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea
SMILESCc1cc(C)c(O)c(CN(Cc2ccc(O)cc2)C(=S)Nc2ccccc2)c1
InChIInChI=1S/C23H24N2O2S/c1-16-12-17(2)22(27)19(13-16)15-25(14-18-8-10-21(26)11-9-18)23(28)24-20-6-4-3-5-7-20/h3-13,26-27H,14-15H2,1-2H3,(H,24,28)
InChIKeyATUGWBRHDFGSKE-UHFFFAOYSA-N
XLogP5.11
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 55.11
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea?
The IUPAC name of 1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea (CID 46229536) is 1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea is Cc1cc(C)c(O)c(CN(Cc2ccc(O)cc2)C(=S)Nc2ccccc2)c1.
What is the InChIKey of 1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea?
The InChIKey is ATUGWBRHDFGSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2S/c1-16-12-17(2)22(27)19(13-16)15-25(14-18-8-10-21(26)11-9-18)23(28)24-20-6-4-3-5-7-20/h3-13,26-27H,14-15H2,1-2H3,(H,24,28).
What are the key properties of 1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea?
1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea has a molecular weight of 392.52 g/mol, XLogP of 5.11, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea is sourced from PubChem (CID 46229536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).