(4R,5S)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione

C32H31FN2O3S — CID 143652013

About (4R,5S)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione

(4R,5S)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione (PubChem CID 143652013) has the molecular formula C32H31FN2O3S and a molecular weight of 542.68 g/mol. Its IUPAC name is (4R,5S)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5S)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione
• PubChem CID: 143652013
• Molecular Formula: C32H31FN2O3S
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.20
• IUPAC Name: (4R,5S)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione
• SMILES: COc1ccc([C@@H]2[C@H](CC[C@H](O)c3ccc(F)cc3)N(C)C(=S)N2c2ccc(-c3ccccc3)cc2)c(O)c1
• InChI: InChI=1S/C32H31FN2O3S/c1-34-28(18-19-29(36)23-8-12-24(33)13-9-23)31(27-17-16-26(38-2)20-30(27)37)35(32(34)39)25-14-10-22(11-15-25)21-6-4-3-5-7-21/h3-17,20,28-29,31,36-37H,18-19H2,1-2H3/t28-,29-,31+/m0/s1
• InChIKey: FMDDDRXFHAZISX-GSBZAIBZSA-N
• XLogP: 6.87
• TPSA: 56.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione?

The IUPAC name of (4R,5S)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione (CID 143652013) is (4R,5S)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione.

What is the SMILES notation for (4R,5S)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione?

The canonical SMILES for (4R,5S)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione is COc1ccc([C@@H]2[C@H](CC[C@H](O)c3ccc(F)cc3)N(C)C(=S)N2c2ccc(-c3ccccc3)cc2)c(O)c1.

What is the InChIKey of (4R,5S)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione?

The InChIKey is FMDDDRXFHAZISX-GSBZAIBZSA-N. The full InChI is InChI=1S/C32H31FN2O3S/c1-34-28(18-19-29(36)23-8-12-24(33)13-9-23)31(27-17-16-26(38-2)20-30(27)37)35(32(34)39)25-14-10-22(11-15-25)21-6-4-3-5-7-21/h3-17,20,28-29,31,36-37H,18-19H2,1-2H3/t28-,29-,31+/m0/s1.

What are the key properties of (4R,5S)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione?

(4R,5S)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione has a molecular weight of 542.68 g/mol, XLogP of 6.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione is sourced from PubChem (CID 143652013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).