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

C39H50N6S2 — CID 46868496

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

1-(2,2-diphenylethyl)-3-[3-[3-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]propylamino]propyl]thiourea (PubChem CID 46868496) has the molecular formula C39H50N6S2 and a molecular weight of 667.01 g/mol. Its IUPAC name is 1-(2,2-diphenylethyl)-3-[3-[3-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]propylamino]propyl]thiourea.

Molecular Properties

• Compound Name: 1-(2,2-diphenylethyl)-3-[3-[3-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]propylamino]propyl]thiourea
• PubChem CID: 46868496
• Molecular Formula: C39H50N6S2
• Molecular Weight: 667.01 g/mol
• Exact Mass: 666.35
• IUPAC Name: 1-(2,2-diphenylethyl)-3-[3-[3-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]propylamino]propyl]thiourea
• SMILES: S=C(NCCCNCCCNCCCNC(=S)NCC(c1ccccc1)c1ccccc1)NCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C39H50N6S2/c46-38(44-30-36(32-16-5-1-6-17-32)33-18-7-2-8-19-33)42-28-14-26-40-24-13-25-41-27-15-29-43-39(47)45-31-37(34-20-9-3-10-21-34)35-22-11-4-12-23-35/h1-12,16-23,36-37,40-41H,13-15,24-31H2,(H2,42,44,46)(H2,43,45,47)
• InChIKey: OPYNRJNXXAAXLO-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 72.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	667.01
LogP ≤ 5	5.93
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-[3-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]propylamino]propyl]thiourea?

The IUPAC name of 1-(2,2-diphenylethyl)-3-[3-[3-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]propylamino]propyl]thiourea (CID 46868496) is 1-(2,2-diphenylethyl)-3-[3-[3-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]propylamino]propyl]thiourea.

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

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

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

The InChIKey is OPYNRJNXXAAXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N6S2/c46-38(44-30-36(32-16-5-1-6-17-32)33-18-7-2-8-19-33)42-28-14-26-40-24-13-25-41-27-15-29-43-39(47)45-31-37(34-20-9-3-10-21-34)35-22-11-4-12-23-35/h1-12,16-23,36-37,40-41H,13-15,24-31H2,(H2,42,44,46)(H2,43,45,47).

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

1-(2,2-diphenylethyl)-3-[3-[3-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]propylamino]propyl]thiourea has a molecular weight of 667.01 g/mol, XLogP of 5.93, 20 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-[3-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]propylamino]propyl]thiourea is sourced from PubChem (CID 46868496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).