1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]thiourea

C42H39N3O6S — CID 15115515

IUPAC1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]thiourea
SMILESCCCN(CCc1ccc(NC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)cc1)C1CCc2c(O)cccc2C1
InChIInChI=1S/C42H39N3O6S/c1-2-19-45(29-11-14-32-26(21-29)4-3-5-37(32)48)20-18-25-6-8-27(9-7-25)43-41(52)44-28-10-15-34-33(22-28)40(49)51-42(34)35-16-12-30(46)23-38(35)50-39-24-31(47)13-17-36(39)42/h3-10,12-13,15-17,22-24,29,46-48H,2,11,14,18-21H2,1H3,(H2,43,44,52)
InChIKeyGUYDMNDOMIQYML-UHFFFAOYSA-N
MW713.86 g/mol
LogP7.99
Rot. Bonds8

About 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]thiourea

1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]thiourea (PubChem CID 15115515) has the molecular formula C42H39N3O6S and a molecular weight of 713.86 g/mol. Its IUPAC name is 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]thiourea.

Molecular Properties

Compound Name1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]thiourea
PubChem CID15115515
Molecular FormulaC42H39N3O6S
Molecular Weight713.86 g/mol
Exact Mass713.26
IUPAC Name1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]thiourea
SMILESCCCN(CCc1ccc(NC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)cc1)C1CCc2c(O)cccc2C1
InChIInChI=1S/C42H39N3O6S/c1-2-19-45(29-11-14-32-26(21-29)4-3-5-37(32)48)20-18-25-6-8-27(9-7-25)43-41(52)44-28-10-15-34-33(22-28)40(49)51-42(34)35-16-12-30(46)23-38(35)50-39-24-31(47)13-17-36(39)42/h3-10,12-13,15-17,22-24,29,46-48H,2,11,14,18-21H2,1H3,(H2,43,44,52)
InChIKeyGUYDMNDOMIQYML-UHFFFAOYSA-N
XLogP7.99
TPSA123.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.86
LogP ≤ 57.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]thiourea?
The IUPAC name of 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]thiourea (CID 15115515) is 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]thiourea.
What is the SMILES notation for 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]thiourea?
The canonical SMILES for 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]thiourea is CCCN(CCc1ccc(NC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)cc1)C1CCc2c(O)cccc2C1.
What is the InChIKey of 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]thiourea?
The InChIKey is GUYDMNDOMIQYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N3O6S/c1-2-19-45(29-11-14-32-26(21-29)4-3-5-37(32)48)20-18-25-6-8-27(9-7-25)43-41(52)44-28-10-15-34-33(22-28)40(49)51-42(34)35-16-12-30(46)23-38(35)50-39-24-31(47)13-17-36(39)42/h3-10,12-13,15-17,22-24,29,46-48H,2,11,14,18-21H2,1H3,(H2,43,44,52).
What are the key properties of 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]thiourea?
1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]thiourea has a molecular weight of 713.86 g/mol, XLogP of 7.99, 8 rotatable bonds, 5 hydrogen bond donors, and 8 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-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]thiourea is sourced from PubChem (CID 15115515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).