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

C19H19BrN2S — CID 2873568

IUPAC3-(4-methylphenyl)-1-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide
SMILESCc1ccc(-c2cn(-c3ccccc3)c3[n+]2CCCS3)cc1.[Br-]
InChIInChI=1S/C19H19N2S.BrH/c1-15-8-10-16(11-9-15)18-14-21(17-6-3-2-4-7-17)19-20(18)12-5-13-22-19;/h2-4,6-11,14H,5,12-13H2,1H3;1H/q+1;/p-1
InChIKeyFDMPBOPORDYWMQ-UHFFFAOYSA-M
MW387.35 g/mol
LogP1.24
Rot. Bonds2

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

3-(4-methylphenyl)-1-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide (PubChem CID 2873568) has the molecular formula C19H19BrN2S and a molecular weight of 387.35 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide
PubChem CID2873568
Molecular FormulaC19H19BrN2S
Molecular Weight387.35 g/mol
Exact Mass386.05
IUPAC Name3-(4-methylphenyl)-1-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide
SMILESCc1ccc(-c2cn(-c3ccccc3)c3[n+]2CCCS3)cc1.[Br-]
InChIInChI=1S/C19H19N2S.BrH/c1-15-8-10-16(11-9-15)18-14-21(17-6-3-2-4-7-17)19-20(18)12-5-13-22-19;/h2-4,6-11,14H,5,12-13H2,1H3;1H/q+1;/p-1
InChIKeyFDMPBOPORDYWMQ-UHFFFAOYSA-M
XLogP1.24
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide?
The IUPAC name of 3-(4-methylphenyl)-1-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide (CID 2873568) is 3-(4-methylphenyl)-1-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide.
What is the SMILES notation for 3-(4-methylphenyl)-1-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide?
The canonical SMILES for 3-(4-methylphenyl)-1-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide is Cc1ccc(-c2cn(-c3ccccc3)c3[n+]2CCCS3)cc1.[Br-].
What is the InChIKey of 3-(4-methylphenyl)-1-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide?
The InChIKey is FDMPBOPORDYWMQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19N2S.BrH/c1-15-8-10-16(11-9-15)18-14-21(17-6-3-2-4-7-17)19-20(18)12-5-13-22-19;/h2-4,6-11,14H,5,12-13H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-(4-methylphenyl)-1-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide?
3-(4-methylphenyl)-1-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 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-phenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide is sourced from PubChem (CID 2873568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).