2-(4-ethoxyphenyl)-8-(4-phenylphenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione

C26H21N3OS — CID 23765467

IUPAC2-(4-ethoxyphenyl)-8-(4-phenylphenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione
SMILESCCOc1ccc(-c2cn3c(=S)ncc(-c4ccc(-c5ccccc5)cc4)c3[nH]2)cc1
InChIInChI=1S/C26H21N3OS/c1-2-30-22-14-12-21(13-15-22)24-17-29-25(28-24)23(16-27-26(29)31)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-17,28H,2H2,1H3
InChIKeyVXEIJMZVEIRKLD-UHFFFAOYSA-N
MW423.54 g/mol
LogP6.79
Rot. Bonds5

About 2-(4-ethoxyphenyl)-8-(4-phenylphenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione

2-(4-ethoxyphenyl)-8-(4-phenylphenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione (PubChem CID 23765467) has the molecular formula C26H21N3OS and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-8-(4-phenylphenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-8-(4-phenylphenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione
PubChem CID23765467
Molecular FormulaC26H21N3OS
Molecular Weight423.54 g/mol
Exact Mass423.14
IUPAC Name2-(4-ethoxyphenyl)-8-(4-phenylphenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione
SMILESCCOc1ccc(-c2cn3c(=S)ncc(-c4ccc(-c5ccccc5)cc4)c3[nH]2)cc1
InChIInChI=1S/C26H21N3OS/c1-2-30-22-14-12-21(13-15-22)24-17-29-25(28-24)23(16-27-26(29)31)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-17,28H,2H2,1H3
InChIKeyVXEIJMZVEIRKLD-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 2-(4-ethoxyphenyl)-8-(4-phenylphenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione?
The IUPAC name of 2-(4-ethoxyphenyl)-8-(4-phenylphenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione (CID 23765467) is 2-(4-ethoxyphenyl)-8-(4-phenylphenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione.
What is the SMILES notation for 2-(4-ethoxyphenyl)-8-(4-phenylphenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione?
The canonical SMILES for 2-(4-ethoxyphenyl)-8-(4-phenylphenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione is CCOc1ccc(-c2cn3c(=S)ncc(-c4ccc(-c5ccccc5)cc4)c3[nH]2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-8-(4-phenylphenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione?
The InChIKey is VXEIJMZVEIRKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3OS/c1-2-30-22-14-12-21(13-15-22)24-17-29-25(28-24)23(16-27-26(29)31)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-17,28H,2H2,1H3.
What are the key properties of 2-(4-ethoxyphenyl)-8-(4-phenylphenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione?
2-(4-ethoxyphenyl)-8-(4-phenylphenyl)-1H-imidazo[1,2-c]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 2-(4-ethoxyphenyl)-8-(4-phenylphenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione is sourced from PubChem (CID 23765467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).