3,7-Diazabicyclo(3.3.1)nonane-3-thiocarboxamide, N-ethyl-9-oxo-2,4,6,8-tetrakis(p-methoxyphenyl)-

HCID 3033697

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Basic information

CAS: 82058-40-0
Standard SMILES: CCNC(=S)N1C(c2ccc(OC)cc2)C2C(=O)C(C(c3ccc(OC)cc3)NC2c2ccc(OC)cc2)C1c1ccc(OC)cc1
InChIKey: HAKOWBBJWUKGBS-UHFFFAOYSA-N
Molecular formula: C38H41N3O5S
Average molar mass: 651.8 g/mol
Monoisotopic mass: 651.27669259

Names & identifiers

Preferred name: 3,7-Diazabicyclo(3.3.1)nonane-3-thiocarboxamide, N-ethyl-9-oxo-2,4,6,8-tetrakis(p-methoxyphenyl)-
IUPAC: N-ethyl-2,4,6,8-tetrakis(4-methoxyphenyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide

Names & synonyms

ITA 472BRN 56998613,7-Diazabicyclo(3.3.1)nonane-3-thiocarboxamide, N-ethyl-9-oxo-2,4,6,8-tetrakis(p-methoxyphenyl)-82058-40-0RefChem:272558DTXSID201002447N-Ethyl-2,4,6,8-tetrakis(4-methoxyphenyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboximidothioic acid

Database identifiers

CAS: 82058-40-0
PubChem CID: 3033697
DTXSID: DTXSID201002447
Nikkaji: J68.392B

Properties

Computed structural properties

XLogP: 5.4
Topological polar surface area: 113 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 9
Heavy atoms: 47
Formal charge: 0
Complexity: 949

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