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

C39H50N2O5S — CID 3035557

IUPAC1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-octadecylthiourea
SMILESCCCCCCCCCCCCCCCCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C39H50N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-40-38(47)41-28-18-21-32-31(25-28)37(44)46-39(32)33-22-19-29(42)26-35(33)45-36-27-30(43)20-23-34(36)39/h18-23,25-27,42-43H,2-17,24H2,1H3,(H2,40,41,47)
InChIKeyRFUZGLNSFGBBJW-UHFFFAOYSA-N
MW658.91 g/mol
LogP10.21
Rot. Bonds18

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

1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-octadecylthiourea (PubChem CID 3035557) has the molecular formula C39H50N2O5S and a molecular weight of 658.91 g/mol. Its IUPAC name is 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-octadecylthiourea.

Molecular Properties

Compound Name1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-octadecylthiourea
PubChem CID3035557
Molecular FormulaC39H50N2O5S
Molecular Weight658.91 g/mol
Exact Mass658.34
IUPAC Name1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-octadecylthiourea
SMILESCCCCCCCCCCCCCCCCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C39H50N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-40-38(47)41-28-18-21-32-31(25-28)37(44)46-39(32)33-22-19-29(42)26-35(33)45-36-27-30(43)20-23-34(36)39/h18-23,25-27,42-43H,2-17,24H2,1H3,(H2,40,41,47)
InChIKeyRFUZGLNSFGBBJW-UHFFFAOYSA-N
XLogP10.21
TPSA100.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.91
LogP ≤ 510.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-octadecylthiourea?
The IUPAC name of 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-octadecylthiourea (CID 3035557) is 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-octadecylthiourea.
What is the SMILES notation for 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-octadecylthiourea?
The canonical SMILES for 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-octadecylthiourea is CCCCCCCCCCCCCCCCCCNC(=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-octadecylthiourea?
The InChIKey is RFUZGLNSFGBBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-40-38(47)41-28-18-21-32-31(25-28)37(44)46-39(32)33-22-19-29(42)26-35(33)45-36-27-30(43)20-23-34(36)39/h18-23,25-27,42-43H,2-17,24H2,1H3,(H2,40,41,47).
What are the key properties of 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-octadecylthiourea?
1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-octadecylthiourea has a molecular weight of 658.91 g/mol, XLogP of 10.21, 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-octadecylthiourea is sourced from PubChem (CID 3035557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).