1-[3-(1H-indol-3-yl)propanoylamino]-3-[3-(1-tritylimidazol-4-yl)propyl]thiourea

C37H36N6OS — CID 146586128

About 1-[3-(1H-indol-3-yl)propanoylamino]-3-[3-(1-tritylimidazol-4-yl)propyl]thiourea

1-[3-(1H-indol-3-yl)propanoylamino]-3-[3-(1-tritylimidazol-4-yl)propyl]thiourea (PubChem CID 146586128) has the molecular formula C37H36N6OS and a molecular weight of 612.80 g/mol. Its IUPAC name is 1-[3-(1H-indol-3-yl)propanoylamino]-3-[3-(1-tritylimidazol-4-yl)propyl]thiourea.

Molecular Properties

• Compound Name: 1-[3-(1H-indol-3-yl)propanoylamino]-3-[3-(1-tritylimidazol-4-yl)propyl]thiourea
• PubChem CID: 146586128
• Molecular Formula: C37H36N6OS
• Molecular Weight: 612.80 g/mol
• Exact Mass: 612.27
• IUPAC Name: 1-[3-(1H-indol-3-yl)propanoylamino]-3-[3-(1-tritylimidazol-4-yl)propyl]thiourea
• SMILES: O=C(CCc1c[nH]c2ccccc12)NNC(=S)NCCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
• InChI: InChI=1S/C37H36N6OS/c44-35(23-22-28-25-39-34-21-11-10-20-33(28)34)41-42-36(45)38-24-12-19-32-26-43(27-40-32)37(29-13-4-1-5-14-29,30-15-6-2-7-16-30)31-17-8-3-9-18-31/h1-11,13-18,20-21,25-27,39H,12,19,22-24H2,(H,41,44)(H2,38,42,45)
• InChIKey: XLWBQLKQZAYBLF-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 86.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.80
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-indol-3-yl)propanoylamino]-3-[3-(1-tritylimidazol-4-yl)propyl]thiourea?

The IUPAC name of 1-[3-(1H-indol-3-yl)propanoylamino]-3-[3-(1-tritylimidazol-4-yl)propyl]thiourea (CID 146586128) is 1-[3-(1H-indol-3-yl)propanoylamino]-3-[3-(1-tritylimidazol-4-yl)propyl]thiourea.

What is the SMILES notation for 1-[3-(1H-indol-3-yl)propanoylamino]-3-[3-(1-tritylimidazol-4-yl)propyl]thiourea?

The canonical SMILES for 1-[3-(1H-indol-3-yl)propanoylamino]-3-[3-(1-tritylimidazol-4-yl)propyl]thiourea is O=C(CCc1c[nH]c2ccccc12)NNC(=S)NCCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.

What is the InChIKey of 1-[3-(1H-indol-3-yl)propanoylamino]-3-[3-(1-tritylimidazol-4-yl)propyl]thiourea?

The InChIKey is XLWBQLKQZAYBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N6OS/c44-35(23-22-28-25-39-34-21-11-10-20-33(28)34)41-42-36(45)38-24-12-19-32-26-43(27-40-32)37(29-13-4-1-5-14-29,30-15-6-2-7-16-30)31-17-8-3-9-18-31/h1-11,13-18,20-21,25-27,39H,12,19,22-24H2,(H,41,44)(H2,38,42,45).

What are the key properties of 1-[3-(1H-indol-3-yl)propanoylamino]-3-[3-(1-tritylimidazol-4-yl)propyl]thiourea?

1-[3-(1H-indol-3-yl)propanoylamino]-3-[3-(1-tritylimidazol-4-yl)propyl]thiourea has a molecular weight of 612.80 g/mol, XLogP of 6.27, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1H-indol-3-yl)propanoylamino]-3-[3-(1-tritylimidazol-4-yl)propyl]thiourea is sourced from PubChem (CID 146586128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).