1-(2,2-diphenylethyl)-3-[3-[5-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]pentylamino]propyl]thiourea

C41H54N6S2 — CID 71812226

About 1-(2,2-diphenylethyl)-3-[3-[5-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]pentylamino]propyl]thiourea

1-(2,2-diphenylethyl)-3-[3-[5-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]pentylamino]propyl]thiourea (PubChem CID 71812226) has the molecular formula C41H54N6S2 and a molecular weight of 695.06 g/mol. Its IUPAC name is 1-(2,2-diphenylethyl)-3-[3-[5-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]pentylamino]propyl]thiourea.

Molecular Properties

• Compound Name: 1-(2,2-diphenylethyl)-3-[3-[5-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]pentylamino]propyl]thiourea
• PubChem CID: 71812226
• Molecular Formula: C41H54N6S2
• Molecular Weight: 695.06 g/mol
• Exact Mass: 694.39
• IUPAC Name: 1-(2,2-diphenylethyl)-3-[3-[5-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]pentylamino]propyl]thiourea
• SMILES: S=C(NCCCNCCCCCNCCCNC(=S)NCC(c1ccccc1)c1ccccc1)NCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C41H54N6S2/c48-40(46-32-38(34-18-6-1-7-19-34)35-20-8-2-9-21-35)44-30-16-28-42-26-14-5-15-27-43-29-17-31-45-41(49)47-33-39(36-22-10-3-11-23-36)37-24-12-4-13-25-37/h1-4,6-13,18-25,38-39,42-43H,5,14-17,26-33H2,(H2,44,46,48)(H2,45,47,49)
• InChIKey: GVBYQYRUQTVCSX-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 72.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 4
• Rotatable Bonds: 22
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	695.06
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diphenylethyl)-3-[3-[5-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]pentylamino]propyl]thiourea?

The IUPAC name of 1-(2,2-diphenylethyl)-3-[3-[5-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]pentylamino]propyl]thiourea (CID 71812226) is 1-(2,2-diphenylethyl)-3-[3-[5-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]pentylamino]propyl]thiourea.

What is the SMILES notation for 1-(2,2-diphenylethyl)-3-[3-[5-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]pentylamino]propyl]thiourea?

The canonical SMILES for 1-(2,2-diphenylethyl)-3-[3-[5-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]pentylamino]propyl]thiourea is S=C(NCCCNCCCCCNCCCNC(=S)NCC(c1ccccc1)c1ccccc1)NCC(c1ccccc1)c1ccccc1.

What is the InChIKey of 1-(2,2-diphenylethyl)-3-[3-[5-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]pentylamino]propyl]thiourea?

The InChIKey is GVBYQYRUQTVCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54N6S2/c48-40(46-32-38(34-18-6-1-7-19-34)35-20-8-2-9-21-35)44-30-16-28-42-26-14-5-15-27-43-29-17-31-45-41(49)47-33-39(36-22-10-3-11-23-36)37-24-12-4-13-25-37/h1-4,6-13,18-25,38-39,42-43H,5,14-17,26-33H2,(H2,44,46,48)(H2,45,47,49).

What are the key properties of 1-(2,2-diphenylethyl)-3-[3-[5-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]pentylamino]propyl]thiourea?

1-(2,2-diphenylethyl)-3-[3-[5-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]pentylamino]propyl]thiourea has a molecular weight of 695.06 g/mol, XLogP of 6.71, 22 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-diphenylethyl)-3-[3-[5-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]pentylamino]propyl]thiourea is sourced from PubChem (CID 71812226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).