6-(4-ethoxyphenyl)-2-(4-phenylphenyl)-1H-imidazo[1,2-a]pyrimidine-5-thione

C26H21N3OS — CID 23935817

IUPAC6-(4-ethoxyphenyl)-2-(4-phenylphenyl)-1H-imidazo[1,2-a]pyrimidine-5-thione
SMILESCCOc1ccc(-c2cnc3[nH]c(-c4ccc(-c5ccccc5)cc4)cn3c2=S)cc1
InChIInChI=1S/C26H21N3OS/c1-2-30-22-14-12-20(13-15-22)23-16-27-26-28-24(17-29(26)25(23)31)21-10-8-19(9-11-21)18-6-4-3-5-7-18/h3-17H,2H2,1H3,(H,27,28)
InChIKeyUBYVDONXKFMVME-UHFFFAOYSA-N
MW423.54 g/mol
LogP6.79
Rot. Bonds5

About 6-(4-ethoxyphenyl)-2-(4-phenylphenyl)-1H-imidazo[1,2-a]pyrimidine-5-thione

6-(4-ethoxyphenyl)-2-(4-phenylphenyl)-1H-imidazo[1,2-a]pyrimidine-5-thione (PubChem CID 23935817) has the molecular formula C26H21N3OS and a molecular weight of 423.54 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)-2-(4-phenylphenyl)-1H-imidazo[1,2-a]pyrimidine-5-thione.

Molecular Properties

Compound Name6-(4-ethoxyphenyl)-2-(4-phenylphenyl)-1H-imidazo[1,2-a]pyrimidine-5-thione
PubChem CID23935817
Molecular FormulaC26H21N3OS
Molecular Weight423.54 g/mol
Exact Mass423.14
IUPAC Name6-(4-ethoxyphenyl)-2-(4-phenylphenyl)-1H-imidazo[1,2-a]pyrimidine-5-thione
SMILESCCOc1ccc(-c2cnc3[nH]c(-c4ccc(-c5ccccc5)cc4)cn3c2=S)cc1
InChIInChI=1S/C26H21N3OS/c1-2-30-22-14-12-20(13-15-22)23-16-27-26-28-24(17-29(26)25(23)31)21-10-8-19(9-11-21)18-6-4-3-5-7-18/h3-17H,2H2,1H3,(H,27,28)
InChIKeyUBYVDONXKFMVME-UHFFFAOYSA-N
XLogP6.79
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.54
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxyphenyl)-2-(4-phenylphenyl)-1H-imidazo[1,2-a]pyrimidine-5-thione?
The IUPAC name of 6-(4-ethoxyphenyl)-2-(4-phenylphenyl)-1H-imidazo[1,2-a]pyrimidine-5-thione (CID 23935817) is 6-(4-ethoxyphenyl)-2-(4-phenylphenyl)-1H-imidazo[1,2-a]pyrimidine-5-thione.
What is the SMILES notation for 6-(4-ethoxyphenyl)-2-(4-phenylphenyl)-1H-imidazo[1,2-a]pyrimidine-5-thione?
The canonical SMILES for 6-(4-ethoxyphenyl)-2-(4-phenylphenyl)-1H-imidazo[1,2-a]pyrimidine-5-thione is CCOc1ccc(-c2cnc3[nH]c(-c4ccc(-c5ccccc5)cc4)cn3c2=S)cc1.
What is the InChIKey of 6-(4-ethoxyphenyl)-2-(4-phenylphenyl)-1H-imidazo[1,2-a]pyrimidine-5-thione?
The InChIKey is UBYVDONXKFMVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3OS/c1-2-30-22-14-12-20(13-15-22)23-16-27-26-28-24(17-29(26)25(23)31)21-10-8-19(9-11-21)18-6-4-3-5-7-18/h3-17H,2H2,1H3,(H,27,28).
What are the key properties of 6-(4-ethoxyphenyl)-2-(4-phenylphenyl)-1H-imidazo[1,2-a]pyrimidine-5-thione?
6-(4-ethoxyphenyl)-2-(4-phenylphenyl)-1H-imidazo[1,2-a]pyrimidine-5-thione has a molecular weight of 423.54 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxyphenyl)-2-(4-phenylphenyl)-1H-imidazo[1,2-a]pyrimidine-5-thione is sourced from PubChem (CID 23935817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).