1-(3,3-diphenylpropyl)-3-[3-[7-[3-(3,3-diphenylpropylcarbamothioylamino)propylamino]heptylamino]propyl]thiourea

C45H62N6S2 — CID 46868341

About 1-(3,3-diphenylpropyl)-3-[3-[7-[3-(3,3-diphenylpropylcarbamothioylamino)propylamino]heptylamino]propyl]thiourea

1-(3,3-diphenylpropyl)-3-[3-[7-[3-(3,3-diphenylpropylcarbamothioylamino)propylamino]heptylamino]propyl]thiourea (PubChem CID 46868341) has the molecular formula C45H62N6S2 and a molecular weight of 751.17 g/mol. Its IUPAC name is 1-(3,3-diphenylpropyl)-3-[3-[7-[3-(3,3-diphenylpropylcarbamothioylamino)propylamino]heptylamino]propyl]thiourea.

Molecular Properties

• Compound Name: 1-(3,3-diphenylpropyl)-3-[3-[7-[3-(3,3-diphenylpropylcarbamothioylamino)propylamino]heptylamino]propyl]thiourea
• PubChem CID: 46868341
• Molecular Formula: C45H62N6S2
• Molecular Weight: 751.17 g/mol
• Exact Mass: 750.45
• IUPAC Name: 1-(3,3-diphenylpropyl)-3-[3-[7-[3-(3,3-diphenylpropylcarbamothioylamino)propylamino]heptylamino]propyl]thiourea
• SMILES: S=C(NCCCNCCCCCCCNCCCNC(=S)NCCC(c1ccccc1)c1ccccc1)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C45H62N6S2/c52-44(50-36-28-42(38-20-8-4-9-21-38)39-22-10-5-11-23-39)48-34-18-32-46-30-16-2-1-3-17-31-47-33-19-35-49-45(53)51-37-29-43(40-24-12-6-13-25-40)41-26-14-7-15-27-41/h4-15,20-27,42-43,46-47H,1-3,16-19,28-37H2,(H2,48,50,52)(H2,49,51,53)
• InChIKey: UVXAUOIMAUXVQQ-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 72.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 4
• Rotatable Bonds: 26
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.17
LogP ≤ 5	8.27
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-(3,3-diphenylpropyl)-3-[3-[7-[3-(3,3-diphenylpropylcarbamothioylamino)propylamino]heptylamino]propyl]thiourea?

The IUPAC name of 1-(3,3-diphenylpropyl)-3-[3-[7-[3-(3,3-diphenylpropylcarbamothioylamino)propylamino]heptylamino]propyl]thiourea (CID 46868341) is 1-(3,3-diphenylpropyl)-3-[3-[7-[3-(3,3-diphenylpropylcarbamothioylamino)propylamino]heptylamino]propyl]thiourea.

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

The canonical SMILES for 1-(3,3-diphenylpropyl)-3-[3-[7-[3-(3,3-diphenylpropylcarbamothioylamino)propylamino]heptylamino]propyl]thiourea is S=C(NCCCNCCCCCCCNCCCNC(=S)NCCC(c1ccccc1)c1ccccc1)NCCC(c1ccccc1)c1ccccc1.

What is the InChIKey of 1-(3,3-diphenylpropyl)-3-[3-[7-[3-(3,3-diphenylpropylcarbamothioylamino)propylamino]heptylamino]propyl]thiourea?

The InChIKey is UVXAUOIMAUXVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H62N6S2/c52-44(50-36-28-42(38-20-8-4-9-21-38)39-22-10-5-11-23-39)48-34-18-32-46-30-16-2-1-3-17-31-47-33-19-35-49-45(53)51-37-29-43(40-24-12-6-13-25-40)41-26-14-7-15-27-41/h4-15,20-27,42-43,46-47H,1-3,16-19,28-37H2,(H2,48,50,52)(H2,49,51,53).

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

1-(3,3-diphenylpropyl)-3-[3-[7-[3-(3,3-diphenylpropylcarbamothioylamino)propylamino]heptylamino]propyl]thiourea has a molecular weight of 751.17 g/mol, XLogP of 8.27, 26 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,3-diphenylpropyl)-3-[3-[7-[3-(3,3-diphenylpropylcarbamothioylamino)propylamino]heptylamino]propyl]thiourea is sourced from PubChem (CID 46868341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).