1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[2-[methyl-[(2S)-1-[(5S)-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropan-2-yl]amino]ethyl]imidazolidine-2-thione

C33H50N6OS2 — CID 118711771

About 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[2-[methyl-[(2S)-1-[(5S)-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropan-2-yl]amino]ethyl]imidazolidine-2-thione

1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[2-[methyl-[(2S)-1-[(5S)-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropan-2-yl]amino]ethyl]imidazolidine-2-thione (PubChem CID 118711771) has the molecular formula C33H50N6OS2 and a molecular weight of 610.94 g/mol. Its IUPAC name is 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[2-[methyl-[(2S)-1-[(5S)-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropan-2-yl]amino]ethyl]imidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[2-[methyl-[(2S)-1-[(5S)-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropan-2-yl]amino]ethyl]imidazolidine-2-thione
• PubChem CID: 118711771
• Molecular Formula: C33H50N6OS2
• Molecular Weight: 610.94 g/mol
• Exact Mass: 610.35
• IUPAC Name: 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[2-[methyl-[(2S)-1-[(5S)-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropan-2-yl]amino]ethyl]imidazolidine-2-thione
• SMILES: CC(C)C[C@H]1CNC(=S)N1C[C@H](Cc1ccccc1)N(C)CCN1CCN(C[C@H](Cc2ccc(O)cc2)N(C)C)C1=S
• InChI: InChI=1S/C33H50N6OS2/c1-25(2)19-28-22-34-32(41)39(28)24-30(21-26-9-7-6-8-10-26)36(5)15-16-37-17-18-38(33(37)42)23-29(35(3)4)20-27-11-13-31(40)14-12-27/h6-14,25,28-30,40H,15-24H2,1-5H3,(H,34,41)/t28-,29-,30-/m0/s1
• InChIKey: ADAXCPMJPLKMTK-DTXPUJKBSA-N
• XLogP: 3.92
• TPSA: 48.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.94
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[2-[methyl-[(2S)-1-[(5S)-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropan-2-yl]amino]ethyl]imidazolidine-2-thione?

The IUPAC name of 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[2-[methyl-[(2S)-1-[(5S)-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropan-2-yl]amino]ethyl]imidazolidine-2-thione (CID 118711771) is 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[2-[methyl-[(2S)-1-[(5S)-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropan-2-yl]amino]ethyl]imidazolidine-2-thione.

What is the SMILES notation for 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[2-[methyl-[(2S)-1-[(5S)-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropan-2-yl]amino]ethyl]imidazolidine-2-thione?

The canonical SMILES for 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[2-[methyl-[(2S)-1-[(5S)-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropan-2-yl]amino]ethyl]imidazolidine-2-thione is CC(C)C[C@H]1CNC(=S)N1C[C@H](Cc1ccccc1)N(C)CCN1CCN(C[C@H](Cc2ccc(O)cc2)N(C)C)C1=S.

What is the InChIKey of 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[2-[methyl-[(2S)-1-[(5S)-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropan-2-yl]amino]ethyl]imidazolidine-2-thione?

The InChIKey is ADAXCPMJPLKMTK-DTXPUJKBSA-N. The full InChI is InChI=1S/C33H50N6OS2/c1-25(2)19-28-22-34-32(41)39(28)24-30(21-26-9-7-6-8-10-26)36(5)15-16-37-17-18-38(33(37)42)23-29(35(3)4)20-27-11-13-31(40)14-12-27/h6-14,25,28-30,40H,15-24H2,1-5H3,(H,34,41)/t28-,29-,30-/m0/s1.

What are the key properties of 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[2-[methyl-[(2S)-1-[(5S)-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropan-2-yl]amino]ethyl]imidazolidine-2-thione?

1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[2-[methyl-[(2S)-1-[(5S)-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropan-2-yl]amino]ethyl]imidazolidine-2-thione has a molecular weight of 610.94 g/mol, XLogP of 3.92, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[2-[methyl-[(2S)-1-[(5S)-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropan-2-yl]amino]ethyl]imidazolidine-2-thione is sourced from PubChem (CID 118711771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).