3',6'-bis(diethylamino)-2-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-thione

C39H38N4O2S — CID 177452374

IUPAC3',6'-bis(diethylamino)-2-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-thione
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=S)N1/N=C/c1cc2ccccc2cc1O
InChIInChI=1S/C39H38N4O2S/c1-5-41(6-2)29-17-19-33-36(23-29)45-37-24-30(42(7-3)8-4)18-20-34(37)39(33)32-16-12-11-15-31(32)38(46)43(39)40-25-28-21-26-13-9-10-14-27(26)22-35(28)44/h9-25,44H,5-8H2,1-4H3/b40-25+
InChIKeyXPWWUOMRKPYHDK-MYBYBSHWSA-N
MW626.83 g/mol
LogP8.66
Rot. Bonds8

About 3',6'-bis(diethylamino)-2-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-thione

3',6'-bis(diethylamino)-2-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-thione (PubChem CID 177452374) has the molecular formula C39H38N4O2S and a molecular weight of 626.83 g/mol. Its IUPAC name is 3',6'-bis(diethylamino)-2-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-thione.

Molecular Properties

Compound Name3',6'-bis(diethylamino)-2-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-thione
PubChem CID177452374
Molecular FormulaC39H38N4O2S
Molecular Weight626.83 g/mol
Exact Mass626.27
IUPAC Name3',6'-bis(diethylamino)-2-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-thione
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=S)N1/N=C/c1cc2ccccc2cc1O
InChIInChI=1S/C39H38N4O2S/c1-5-41(6-2)29-17-19-33-36(23-29)45-37-24-30(42(7-3)8-4)18-20-34(37)39(33)32-16-12-11-15-31(32)38(46)43(39)40-25-28-21-26-13-9-10-14-27(26)22-35(28)44/h9-25,44H,5-8H2,1-4H3/b40-25+
InChIKeyXPWWUOMRKPYHDK-MYBYBSHWSA-N
XLogP8.66
TPSA51.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.83
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3',6'-bis(diethylamino)-2-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 177476905
3',6'-bis(diethylamino)-2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 139078956
2-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one
CID 172953338
2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one
CID 154592093
2-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]benzonitrile
CID 177419626
2-[(E)-[4-(N-[4-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]phenyl]anilino)phenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
CID 177428421
3',6'-bis(diethylamino)-2-[(E)-pyridin-1-ium-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 146168928
3',6'-bis(diethylamino)-2-[6-[(2-hydroxyphenyl)methylideneamino]-2-pyridinyl]spiro[isoindole-3,9'-xanthene]-1-one
CID 137081554
6-[4-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]-3-hydroxyphenoxy]-2-butylbenzo[de]isoquinoline-1,3-dione
CID 177439306
3'-(diethylamino)-2-[(E)-2-(2-hydroxyphenyl)iminoethylideneamino]-6'-methylspiro[isoindole-3,9'-xanthene]-1-one
CID 136503971
N'-(diaminomethyl)-3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-carboximidamide
CID 154033394
3',6'-dihydroxy-2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 135637383

Frequently Asked Questions

What is the IUPAC name of 3',6'-bis(diethylamino)-2-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-thione?
The IUPAC name of 3',6'-bis(diethylamino)-2-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-thione (CID 177452374) is 3',6'-bis(diethylamino)-2-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-thione.
What is the SMILES notation for 3',6'-bis(diethylamino)-2-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-thione?
The canonical SMILES for 3',6'-bis(diethylamino)-2-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-thione is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=S)N1/N=C/c1cc2ccccc2cc1O.
What is the InChIKey of 3',6'-bis(diethylamino)-2-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-thione?
The InChIKey is XPWWUOMRKPYHDK-MYBYBSHWSA-N. The full InChI is InChI=1S/C39H38N4O2S/c1-5-41(6-2)29-17-19-33-36(23-29)45-37-24-30(42(7-3)8-4)18-20-34(37)39(33)32-16-12-11-15-31(32)38(46)43(39)40-25-28-21-26-13-9-10-14-27(26)22-35(28)44/h9-25,44H,5-8H2,1-4H3/b40-25+.
What are the key properties of 3',6'-bis(diethylamino)-2-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-thione?
3',6'-bis(diethylamino)-2-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-thione has a molecular weight of 626.83 g/mol, XLogP of 8.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-bis(diethylamino)-2-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-thione is sourced from PubChem (CID 177452374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).