1-(2,2-diphenylethyl)-3-[3-[7-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]heptylamino]propyl]thiourea

C43H58N6S2 — CID 46868343

About 1-(2,2-diphenylethyl)-3-[3-[7-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]heptylamino]propyl]thiourea

1-(2,2-diphenylethyl)-3-[3-[7-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]heptylamino]propyl]thiourea (PubChem CID 46868343) has the molecular formula C43H58N6S2 and a molecular weight of 723.11 g/mol. Its IUPAC name is 1-(2,2-diphenylethyl)-3-[3-[7-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]heptylamino]propyl]thiourea.

Molecular Properties

• Compound Name: 1-(2,2-diphenylethyl)-3-[3-[7-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]heptylamino]propyl]thiourea
• PubChem CID: 46868343
• Molecular Formula: C43H58N6S2
• Molecular Weight: 723.11 g/mol
• Exact Mass: 722.42
• IUPAC Name: 1-(2,2-diphenylethyl)-3-[3-[7-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]heptylamino]propyl]thiourea
• SMILES: S=C(NCCCNCCCCCCCNCCCNC(=S)NCC(c1ccccc1)c1ccccc1)NCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C43H58N6S2/c50-42(48-34-40(36-20-8-4-9-21-36)37-22-10-5-11-23-37)46-32-18-30-44-28-16-2-1-3-17-29-45-31-19-33-47-43(51)49-35-41(38-24-12-6-13-25-38)39-26-14-7-15-27-39/h4-15,20-27,40-41,44-45H,1-3,16-19,28-35H2,(H2,46,48,50)(H2,47,49,51)
• InChIKey: USQQTBMBRTXUNT-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 72.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 4
• Rotatable Bonds: 24
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.11
LogP ≤ 5	7.49
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-[7-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]heptylamino]propyl]thiourea?

The IUPAC name of 1-(2,2-diphenylethyl)-3-[3-[7-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]heptylamino]propyl]thiourea (CID 46868343) is 1-(2,2-diphenylethyl)-3-[3-[7-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]heptylamino]propyl]thiourea.

What is the SMILES notation for 1-(2,2-diphenylethyl)-3-[3-[7-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]heptylamino]propyl]thiourea?

The canonical SMILES for 1-(2,2-diphenylethyl)-3-[3-[7-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]heptylamino]propyl]thiourea is S=C(NCCCNCCCCCCCNCCCNC(=S)NCC(c1ccccc1)c1ccccc1)NCC(c1ccccc1)c1ccccc1.

What is the InChIKey of 1-(2,2-diphenylethyl)-3-[3-[7-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]heptylamino]propyl]thiourea?

The InChIKey is USQQTBMBRTXUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58N6S2/c50-42(48-34-40(36-20-8-4-9-21-36)37-22-10-5-11-23-37)46-32-18-30-44-28-16-2-1-3-17-29-45-31-19-33-47-43(51)49-35-41(38-24-12-6-13-25-38)39-26-14-7-15-27-39/h4-15,20-27,40-41,44-45H,1-3,16-19,28-35H2,(H2,46,48,50)(H2,47,49,51).

What are the key properties of 1-(2,2-diphenylethyl)-3-[3-[7-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]heptylamino]propyl]thiourea?

1-(2,2-diphenylethyl)-3-[3-[7-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]heptylamino]propyl]thiourea has a molecular weight of 723.11 g/mol, XLogP of 7.49, 24 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-[7-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]heptylamino]propyl]thiourea is sourced from PubChem (CID 46868343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).