3',6'-bis(diethylamino)-1'-(methylamino)-2-sulfanylspiro[isoindole-3,9'-xanthene]-1-one

C29H34N4O2S — CID 146670379

IUPAC3',6'-bis(diethylamino)-1'-(methylamino)-2-sulfanylspiro[isoindole-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)cc(NC)c1C21c2ccccc2C(=O)N1S
InChIInChI=1S/C29H34N4O2S/c1-6-31(7-2)19-14-15-23-25(17-19)35-26-18-20(32(8-3)9-4)16-24(30-5)27(26)29(23)22-13-11-10-12-21(22)28(34)33(29)36/h10-18,30,36H,6-9H2,1-5H3
InChIKeyJMNYFNMJHVQHIN-UHFFFAOYSA-N
MW502.68 g/mol
LogP6.12
Rot. Bonds7

About 3',6'-bis(diethylamino)-1'-(methylamino)-2-sulfanylspiro[isoindole-3,9'-xanthene]-1-one

3',6'-bis(diethylamino)-1'-(methylamino)-2-sulfanylspiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 146670379) has the molecular formula C29H34N4O2S and a molecular weight of 502.68 g/mol. Its IUPAC name is 3',6'-bis(diethylamino)-1'-(methylamino)-2-sulfanylspiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3',6'-bis(diethylamino)-1'-(methylamino)-2-sulfanylspiro[isoindole-3,9'-xanthene]-1-one
PubChem CID146670379
Molecular FormulaC29H34N4O2S
Molecular Weight502.68 g/mol
Exact Mass502.24
IUPAC Name3',6'-bis(diethylamino)-1'-(methylamino)-2-sulfanylspiro[isoindole-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)cc(NC)c1C21c2ccccc2C(=O)N1S
InChIInChI=1S/C29H34N4O2S/c1-6-31(7-2)19-14-15-23-25(17-19)35-26-18-20(32(8-3)9-4)16-24(30-5)27(26)29(23)22-13-11-10-12-21(22)28(34)33(29)36/h10-18,30,36H,6-9H2,1-5H3
InChIKeyJMNYFNMJHVQHIN-UHFFFAOYSA-N
XLogP6.12
TPSA48.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.68
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]oxamide
CID 101429831
2-(aminomethylamino)-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
CID 123213464
3',6'-bis(diethylamino)-N,N-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-sulfonamide
CID 146670380
3',6'-bis(diethylamino)-2-(2-iodoethyl)spiro[isoindole-3,9'-xanthene]-1-one
CID 42612740
N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]benzamide
CID 25069362
N'-(diaminomethyl)-3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-carboximidamide
CID 154033394
2-[2-[bis(prop-2-ynyl)amino]ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
CID 102193560
[3,8-bis(diethylamino)-3'-oxospiro[benzo[b]xanthene-12,1'-isoindole]-2'-yl]urea
CID 78426147
2-[[4,6-bis(2,4-dimethylanilino)-1,3,5-triazin-2-yl]amino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
CID 102502096
2-[2-(2-aminoethyldisulfanyl)ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
CID 147723557
2-[5-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-1,3-dioxoisoindol-2-yl]acetic acid
CID 101435283
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

Frequently Asked Questions

What is the IUPAC name of 3',6'-bis(diethylamino)-1'-(methylamino)-2-sulfanylspiro[isoindole-3,9'-xanthene]-1-one?
The IUPAC name of 3',6'-bis(diethylamino)-1'-(methylamino)-2-sulfanylspiro[isoindole-3,9'-xanthene]-1-one (CID 146670379) is 3',6'-bis(diethylamino)-1'-(methylamino)-2-sulfanylspiro[isoindole-3,9'-xanthene]-1-one.
What is the SMILES notation for 3',6'-bis(diethylamino)-1'-(methylamino)-2-sulfanylspiro[isoindole-3,9'-xanthene]-1-one?
The canonical SMILES for 3',6'-bis(diethylamino)-1'-(methylamino)-2-sulfanylspiro[isoindole-3,9'-xanthene]-1-one is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)cc(NC)c1C21c2ccccc2C(=O)N1S.
What is the InChIKey of 3',6'-bis(diethylamino)-1'-(methylamino)-2-sulfanylspiro[isoindole-3,9'-xanthene]-1-one?
The InChIKey is JMNYFNMJHVQHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2S/c1-6-31(7-2)19-14-15-23-25(17-19)35-26-18-20(32(8-3)9-4)16-24(30-5)27(26)29(23)22-13-11-10-12-21(22)28(34)33(29)36/h10-18,30,36H,6-9H2,1-5H3.
What are the key properties of 3',6'-bis(diethylamino)-1'-(methylamino)-2-sulfanylspiro[isoindole-3,9'-xanthene]-1-one?
3',6'-bis(diethylamino)-1'-(methylamino)-2-sulfanylspiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 502.68 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-bis(diethylamino)-1'-(methylamino)-2-sulfanylspiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 146670379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).