1-benzyl-2-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide

C19H19BrN2S — CID 15420790

IUPAC1-benzyl-2-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide
SMILES[Br-].c1ccc(Cn2c(-c3ccccc3)c[n+]3c2SCCC3)cc1
InChIInChI=1S/C19H19N2S.BrH/c1-3-8-16(9-4-1)14-21-18(17-10-5-2-6-11-17)15-20-12-7-13-22-19(20)21;/h1-6,8-11,15H,7,12-14H2;1H/q+1;/p-1
InChIKeyVRUCDBICUOTKIR-UHFFFAOYSA-M
MW387.35 g/mol
LogP0.99
Rot. Bonds3

About 1-benzyl-2-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide

1-benzyl-2-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide (PubChem CID 15420790) has the molecular formula C19H19BrN2S and a molecular weight of 387.35 g/mol. Its IUPAC name is 1-benzyl-2-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide.

Molecular Properties

Compound Name1-benzyl-2-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide
PubChem CID15420790
Molecular FormulaC19H19BrN2S
Molecular Weight387.35 g/mol
Exact Mass386.05
IUPAC Name1-benzyl-2-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide
SMILES[Br-].c1ccc(Cn2c(-c3ccccc3)c[n+]3c2SCCC3)cc1
InChIInChI=1S/C19H19N2S.BrH/c1-3-8-16(9-4-1)14-21-18(17-10-5-2-6-11-17)15-20-12-7-13-22-19(20)21;/h1-6,8-11,15H,7,12-14H2;1H/q+1;/p-1
InChIKeyVRUCDBICUOTKIR-UHFFFAOYSA-M
XLogP0.99
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide?
The IUPAC name of 1-benzyl-2-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide (CID 15420790) is 1-benzyl-2-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide.
What is the SMILES notation for 1-benzyl-2-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide?
The canonical SMILES for 1-benzyl-2-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide is [Br-].c1ccc(Cn2c(-c3ccccc3)c[n+]3c2SCCC3)cc1.
What is the InChIKey of 1-benzyl-2-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide?
The InChIKey is VRUCDBICUOTKIR-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19N2S.BrH/c1-3-8-16(9-4-1)14-21-18(17-10-5-2-6-11-17)15-20-12-7-13-22-19(20)21;/h1-6,8-11,15H,7,12-14H2;1H/q+1;/p-1.
What are the key properties of 1-benzyl-2-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide?
1-benzyl-2-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide has a molecular weight of 387.35 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide is sourced from PubChem (CID 15420790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).