3-tert-butyl-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol

C16H23N2OS+ — CID 5206714

IUPAC3-tert-butyl-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCC(C)(C)C1(O)CN(c2ccccc2)C2=[N+]1CCCS2
InChIInChI=1S/C16H23N2OS/c1-15(2,3)16(19)12-17(13-8-5-4-6-9-13)14-18(16)10-7-11-20-14/h4-6,8-9,19H,7,10-12H2,1-3H3/q+1
InChIKeyFERUFWIXUBTLBN-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.75
Rot. Bonds1

About 3-tert-butyl-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol

3-tert-butyl-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (PubChem CID 5206714) has the molecular formula C16H23N2OS+ and a molecular weight of 291.44 g/mol. Its IUPAC name is 3-tert-butyl-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.

Molecular Properties

Compound Name3-tert-butyl-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
PubChem CID5206714
Molecular FormulaC16H23N2OS+
Molecular Weight291.44 g/mol
Exact Mass291.15
IUPAC Name3-tert-butyl-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCC(C)(C)C1(O)CN(c2ccccc2)C2=[N+]1CCCS2
InChIInChI=1S/C16H23N2OS/c1-15(2,3)16(19)12-17(13-8-5-4-6-9-13)14-18(16)10-7-11-20-14/h4-6,8-9,19H,7,10-12H2,1-3H3/q+1
InChIKeyFERUFWIXUBTLBN-UHFFFAOYSA-N
XLogP2.75
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_imine_ium(2)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-tert-butyl-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The IUPAC name of 3-tert-butyl-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (CID 5206714) is 3-tert-butyl-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.
What is the SMILES notation for 3-tert-butyl-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The canonical SMILES for 3-tert-butyl-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is CC(C)(C)C1(O)CN(c2ccccc2)C2=[N+]1CCCS2.
What is the InChIKey of 3-tert-butyl-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The InChIKey is FERUFWIXUBTLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N2OS/c1-15(2,3)16(19)12-17(13-8-5-4-6-9-13)14-18(16)10-7-11-20-14/h4-6,8-9,19H,7,10-12H2,1-3H3/q+1.
What are the key properties of 3-tert-butyl-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
3-tert-butyl-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol has a molecular weight of 291.44 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is sourced from PubChem (CID 5206714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).