dimethyl 1,4-ditert-butyl-6-phenylimino-7-thia-1,4-diazaspiro[4.4]non-8-ene-8,9-dicarboxylate

C24H33N3O4S — CID 102179801

IUPACdimethyl 1,4-ditert-butyl-6-phenylimino-7-thia-1,4-diazaspiro[4.4]non-8-ene-8,9-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(/C(=N/c3ccccc3)S1)N(C(C)(C)C)CCN2C(C)(C)C
InChIInChI=1S/C24H33N3O4S/c1-22(2,3)26-14-15-27(23(4,5)6)24(26)17(19(28)30-7)18(20(29)31-8)32-21(24)25-16-12-10-9-11-13-16/h9-13H,14-15H2,1-8H3/b25-21-
InChIKeyARCYHNNDBQOUAB-DAFNUICNSA-N
MW459.61 g/mol
LogP3.97
Rot. Bonds3

About dimethyl 1,4-ditert-butyl-6-phenylimino-7-thia-1,4-diazaspiro[4.4]non-8-ene-8,9-dicarboxylate

dimethyl 1,4-ditert-butyl-6-phenylimino-7-thia-1,4-diazaspiro[4.4]non-8-ene-8,9-dicarboxylate (PubChem CID 102179801) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is dimethyl 1,4-ditert-butyl-6-phenylimino-7-thia-1,4-diazaspiro[4.4]non-8-ene-8,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,4-ditert-butyl-6-phenylimino-7-thia-1,4-diazaspiro[4.4]non-8-ene-8,9-dicarboxylate
PubChem CID102179801
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC Namedimethyl 1,4-ditert-butyl-6-phenylimino-7-thia-1,4-diazaspiro[4.4]non-8-ene-8,9-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(/C(=N/c3ccccc3)S1)N(C(C)(C)C)CCN2C(C)(C)C
InChIInChI=1S/C24H33N3O4S/c1-22(2,3)26-14-15-27(23(4,5)6)24(26)17(19(28)30-7)18(20(29)31-8)32-21(24)25-16-12-10-9-11-13-16/h9-13H,14-15H2,1-8H3/b25-21-
InChIKeyARCYHNNDBQOUAB-DAFNUICNSA-N
XLogP3.97
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1,4-ditert-butyl-6-phenylimino-7-thia-1,4-diazaspiro[4.4]non-8-ene-8,9-dicarboxylate?
The IUPAC name of dimethyl 1,4-ditert-butyl-6-phenylimino-7-thia-1,4-diazaspiro[4.4]non-8-ene-8,9-dicarboxylate (CID 102179801) is dimethyl 1,4-ditert-butyl-6-phenylimino-7-thia-1,4-diazaspiro[4.4]non-8-ene-8,9-dicarboxylate.
What is the SMILES notation for dimethyl 1,4-ditert-butyl-6-phenylimino-7-thia-1,4-diazaspiro[4.4]non-8-ene-8,9-dicarboxylate?
The canonical SMILES for dimethyl 1,4-ditert-butyl-6-phenylimino-7-thia-1,4-diazaspiro[4.4]non-8-ene-8,9-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(/C(=N/c3ccccc3)S1)N(C(C)(C)C)CCN2C(C)(C)C.
What is the InChIKey of dimethyl 1,4-ditert-butyl-6-phenylimino-7-thia-1,4-diazaspiro[4.4]non-8-ene-8,9-dicarboxylate?
The InChIKey is ARCYHNNDBQOUAB-DAFNUICNSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-22(2,3)26-14-15-27(23(4,5)6)24(26)17(19(28)30-7)18(20(29)31-8)32-21(24)25-16-12-10-9-11-13-16/h9-13H,14-15H2,1-8H3/b25-21-.
What are the key properties of dimethyl 1,4-ditert-butyl-6-phenylimino-7-thia-1,4-diazaspiro[4.4]non-8-ene-8,9-dicarboxylate?
dimethyl 1,4-ditert-butyl-6-phenylimino-7-thia-1,4-diazaspiro[4.4]non-8-ene-8,9-dicarboxylate has a molecular weight of 459.61 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,4-ditert-butyl-6-phenylimino-7-thia-1,4-diazaspiro[4.4]non-8-ene-8,9-dicarboxylate is sourced from PubChem (CID 102179801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).