3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-tert-butyl-1H-imidazole-2-thione

C15H25N3OS — CID 81335237

IUPAC3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-tert-butyl-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1CC1CN2CCCC2CO1
InChIInChI=1S/C15H25N3OS/c1-15(2,3)13-7-16-14(20)18(13)9-12-8-17-6-4-5-11(17)10-19-12/h7,11-12H,4-6,8-10H2,1-3H3,(H,16,20)
InChIKeyWVUZHBULIAYLJL-UHFFFAOYSA-N
MW295.45 g/mol
LogP2.71
Rot. Bonds2

About 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-tert-butyl-1H-imidazole-2-thione

3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-tert-butyl-1H-imidazole-2-thione (PubChem CID 81335237) has the molecular formula C15H25N3OS and a molecular weight of 295.45 g/mol. Its IUPAC name is 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-tert-butyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-tert-butyl-1H-imidazole-2-thione
PubChem CID81335237
Molecular FormulaC15H25N3OS
Molecular Weight295.45 g/mol
Exact Mass295.17
IUPAC Name3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-tert-butyl-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1CC1CN2CCCC2CO1
InChIInChI=1S/C15H25N3OS/c1-15(2,3)13-7-16-14(20)18(13)9-12-8-17-6-4-5-11(17)10-19-12/h7,11-12H,4-6,8-10H2,1-3H3,(H,16,20)
InChIKeyWVUZHBULIAYLJL-UHFFFAOYSA-N
XLogP2.71
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-tert-butyl-1H-imidazole-2-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-tert-butyl-1H-imidazole-2-thione?
The IUPAC name of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-tert-butyl-1H-imidazole-2-thione (CID 81335237) is 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-tert-butyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-tert-butyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-tert-butyl-1H-imidazole-2-thione is CC(C)(C)c1c[nH]c(=S)n1CC1CN2CCCC2CO1.
What is the InChIKey of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-tert-butyl-1H-imidazole-2-thione?
The InChIKey is WVUZHBULIAYLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3OS/c1-15(2,3)13-7-16-14(20)18(13)9-12-8-17-6-4-5-11(17)10-19-12/h7,11-12H,4-6,8-10H2,1-3H3,(H,16,20).
What are the key properties of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-tert-butyl-1H-imidazole-2-thione?
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-tert-butyl-1H-imidazole-2-thione has a molecular weight of 295.45 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-tert-butyl-1H-imidazole-2-thione is sourced from PubChem (CID 81335237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).