O-[(1R,2R,7S,8aR)-1,2-bis(methoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] imidazole-1-carbothioate

C16H25N3O5S — CID 10523264

IUPACO-[(1R,2R,7S,8aR)-1,2-bis(methoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] imidazole-1-carbothioate
SMILESCOCO[C@@H]1[C@H]2C[C@@H](OC(=S)n3ccnc3)CCN2C[C@H]1OCOC
InChIInChI=1S/C16H25N3O5S/c1-20-10-22-14-8-18-5-3-12(7-13(18)15(14)23-11-21-2)24-16(25)19-6-4-17-9-19/h4,6,9,12-15H,3,5,7-8,10-11H2,1-2H3/t12-,13+,14+,15+/m0/s1
InChIKeyIXWQQWRXHKYDKX-GBJTYRQASA-N
MW371.46 g/mol
LogP0.86
Rot. Bonds7

About O-[(1R,2R,7S,8aR)-1,2-bis(methoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] imidazole-1-carbothioate

O-[(1R,2R,7S,8aR)-1,2-bis(methoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] imidazole-1-carbothioate (PubChem CID 10523264) has the molecular formula C16H25N3O5S and a molecular weight of 371.46 g/mol. Its IUPAC name is O-[(1R,2R,7S,8aR)-1,2-bis(methoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] imidazole-1-carbothioate.

Molecular Properties

Compound NameO-[(1R,2R,7S,8aR)-1,2-bis(methoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] imidazole-1-carbothioate
PubChem CID10523264
Molecular FormulaC16H25N3O5S
Molecular Weight371.46 g/mol
Exact Mass371.15
IUPAC NameO-[(1R,2R,7S,8aR)-1,2-bis(methoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] imidazole-1-carbothioate
SMILESCOCO[C@@H]1[C@H]2C[C@@H](OC(=S)n3ccnc3)CCN2C[C@H]1OCOC
InChIInChI=1S/C16H25N3O5S/c1-20-10-22-14-8-18-5-3-12(7-13(18)15(14)23-11-21-2)24-16(25)19-6-4-17-9-19/h4,6,9,12-15H,3,5,7-8,10-11H2,1-2H3/t12-,13+,14+,15+/m0/s1
InChIKeyIXWQQWRXHKYDKX-GBJTYRQASA-N
XLogP0.86
TPSA67.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-[(1R,2R,7S,8aR)-1,2-bis(methoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] imidazole-1-carbothioate?
The IUPAC name of O-[(1R,2R,7S,8aR)-1,2-bis(methoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] imidazole-1-carbothioate (CID 10523264) is O-[(1R,2R,7S,8aR)-1,2-bis(methoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] imidazole-1-carbothioate.
What is the SMILES notation for O-[(1R,2R,7S,8aR)-1,2-bis(methoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] imidazole-1-carbothioate?
The canonical SMILES for O-[(1R,2R,7S,8aR)-1,2-bis(methoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] imidazole-1-carbothioate is COCO[C@@H]1[C@H]2C[C@@H](OC(=S)n3ccnc3)CCN2C[C@H]1OCOC.
What is the InChIKey of O-[(1R,2R,7S,8aR)-1,2-bis(methoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] imidazole-1-carbothioate?
The InChIKey is IXWQQWRXHKYDKX-GBJTYRQASA-N. The full InChI is InChI=1S/C16H25N3O5S/c1-20-10-22-14-8-18-5-3-12(7-13(18)15(14)23-11-21-2)24-16(25)19-6-4-17-9-19/h4,6,9,12-15H,3,5,7-8,10-11H2,1-2H3/t12-,13+,14+,15+/m0/s1.
What are the key properties of O-[(1R,2R,7S,8aR)-1,2-bis(methoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] imidazole-1-carbothioate?
O-[(1R,2R,7S,8aR)-1,2-bis(methoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] imidazole-1-carbothioate has a molecular weight of 371.46 g/mol, XLogP of 0.86, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(1R,2R,7S,8aR)-1,2-bis(methoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] imidazole-1-carbothioate is sourced from PubChem (CID 10523264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).