(4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]-4-(2-methylpropyl)-3-(2-phenylethyl)imidazolidine-2-thione

C36H53N5OS2 — CID 51359488

About (4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]-4-(2-methylpropyl)-3-(2-phenylethyl)imidazolidine-2-thione

(4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]-4-(2-methylpropyl)-3-(2-phenylethyl)imidazolidine-2-thione (PubChem CID 51359488) has the molecular formula C36H53N5OS2 and a molecular weight of 635.99 g/mol. Its IUPAC name is (4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]-4-(2-methylpropyl)-3-(2-phenylethyl)imidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]-4-(2-methylpropyl)-3-(2-phenylethyl)imidazolidine-2-thione
• PubChem CID: 51359488
• Molecular Formula: C36H53N5OS2
• Molecular Weight: 635.99 g/mol
• Exact Mass: 635.37
• IUPAC Name: (4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]-4-(2-methylpropyl)-3-(2-phenylethyl)imidazolidine-2-thione
• SMILES: CC(C)C[C@H]1CN([C@@H](CC(C)C)CN2CCC[C@@H]2CN2C(=S)NC[C@@H]2Cc2ccc(O)cc2)C(=S)N1CCc1ccccc1
• InChI: InChI=1S/C36H53N5OS2/c1-26(2)19-32(41-25-33(20-27(3)4)39(36(41)44)18-16-28-9-6-5-7-10-28)23-38-17-8-11-30(38)24-40-31(22-37-35(40)43)21-29-12-14-34(42)15-13-29/h5-7,9-10,12-15,26-27,30-33,42H,8,11,16-25H2,1-4H3,(H,37,43)/t30-,31+,32+,33+/m1/s1
• InChIKey: MPPRMBLAGUCTKA-GJBCSVNNSA-N
• XLogP: 5.93
• TPSA: 45.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.99
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]-4-(2-methylpropyl)-3-(2-phenylethyl)imidazolidine-2-thione?

The IUPAC name of (4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]-4-(2-methylpropyl)-3-(2-phenylethyl)imidazolidine-2-thione (CID 51359488) is (4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]-4-(2-methylpropyl)-3-(2-phenylethyl)imidazolidine-2-thione.

What is the SMILES notation for (4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]-4-(2-methylpropyl)-3-(2-phenylethyl)imidazolidine-2-thione?

The canonical SMILES for (4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]-4-(2-methylpropyl)-3-(2-phenylethyl)imidazolidine-2-thione is CC(C)C[C@H]1CN([C@@H](CC(C)C)CN2CCC[C@@H]2CN2C(=S)NC[C@@H]2Cc2ccc(O)cc2)C(=S)N1CCc1ccccc1.

What is the InChIKey of (4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]-4-(2-methylpropyl)-3-(2-phenylethyl)imidazolidine-2-thione?

The InChIKey is MPPRMBLAGUCTKA-GJBCSVNNSA-N. The full InChI is InChI=1S/C36H53N5OS2/c1-26(2)19-32(41-25-33(20-27(3)4)39(36(41)44)18-16-28-9-6-5-7-10-28)23-38-17-8-11-30(38)24-40-31(22-37-35(40)43)21-29-12-14-34(42)15-13-29/h5-7,9-10,12-15,26-27,30-33,42H,8,11,16-25H2,1-4H3,(H,37,43)/t30-,31+,32+,33+/m1/s1.

What are the key properties of (4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]-4-(2-methylpropyl)-3-(2-phenylethyl)imidazolidine-2-thione?

(4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]-4-(2-methylpropyl)-3-(2-phenylethyl)imidazolidine-2-thione has a molecular weight of 635.99 g/mol, XLogP of 5.93, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]-4-(2-methylpropyl)-3-(2-phenylethyl)imidazolidine-2-thione is sourced from PubChem (CID 51359488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).