1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[9-(2-octylcyclopropyl)nonyl]thiourea

C41H52N2O5S — CID 3037688

About 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[9-(2-octylcyclopropyl)nonyl]thiourea

1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[9-(2-octylcyclopropyl)nonyl]thiourea (PubChem CID 3037688) has the molecular formula C41H52N2O5S and a molecular weight of 684.94 g/mol. Its IUPAC name is 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[9-(2-octylcyclopropyl)nonyl]thiourea.

Molecular Properties

• Compound Name: 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[9-(2-octylcyclopropyl)nonyl]thiourea
• PubChem CID: 3037688
• Molecular Formula: C41H52N2O5S
• Molecular Weight: 684.94 g/mol
• Exact Mass: 684.36
• IUPAC Name: 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[9-(2-octylcyclopropyl)nonyl]thiourea
• SMILES: CCCCCCCCC1CC1CCCCCCCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
• InChI: InChI=1S/C41H52N2O5S/c1-2-3-4-5-9-12-15-28-24-29(28)16-13-10-7-6-8-11-14-23-42-40(49)43-30-17-20-34-33(25-30)39(46)48-41(34)35-21-18-31(44)26-37(35)47-38-27-32(45)19-22-36(38)41/h17-22,25-29,44-45H,2-16,23-24H2,1H3,(H2,42,43,49)
• InChIKey: UGXIPZAFMPEWEE-UHFFFAOYSA-N
• XLogP: 10.46
• TPSA: 100.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.94
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[9-(2-octylcyclopropyl)nonyl]thiourea?

The IUPAC name of 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[9-(2-octylcyclopropyl)nonyl]thiourea (CID 3037688) is 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[9-(2-octylcyclopropyl)nonyl]thiourea.

What is the SMILES notation for 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[9-(2-octylcyclopropyl)nonyl]thiourea?

The canonical SMILES for 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[9-(2-octylcyclopropyl)nonyl]thiourea is CCCCCCCCC1CC1CCCCCCCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.

What is the InChIKey of 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[9-(2-octylcyclopropyl)nonyl]thiourea?

The InChIKey is UGXIPZAFMPEWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N2O5S/c1-2-3-4-5-9-12-15-28-24-29(28)16-13-10-7-6-8-11-14-23-42-40(49)43-30-17-20-34-33(25-30)39(46)48-41(34)35-21-18-31(44)26-37(35)47-38-27-32(45)19-22-36(38)41/h17-22,25-29,44-45H,2-16,23-24H2,1H3,(H2,42,43,49).

What are the key properties of 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[9-(2-octylcyclopropyl)nonyl]thiourea?

1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[9-(2-octylcyclopropyl)nonyl]thiourea has a molecular weight of 684.94 g/mol, XLogP of 10.46, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[9-(2-octylcyclopropyl)nonyl]thiourea is sourced from PubChem (CID 3037688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).