10-benzyl-3-bromo-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-5-ium

C17H16BrN2S+ — CID 4577823

IUPAC10-benzyl-3-bromo-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-5-ium
SMILESBrC1CSc2n(Cc3ccccc3)c3ccccc3[n+]2C1
InChIInChI=1S/C17H16BrN2S/c18-14-11-20-16-9-5-4-8-15(16)19(17(20)21-12-14)10-13-6-2-1-3-7-13/h1-9,14H,10-12H2/q+1
InChIKeyVPCCNKQDDMJXRN-UHFFFAOYSA-N
MW360.30 g/mol
LogP3.85
Rot. Bonds2

About 10-benzyl-3-bromo-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-5-ium

10-benzyl-3-bromo-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-5-ium (PubChem CID 4577823) has the molecular formula C17H16BrN2S+ and a molecular weight of 360.30 g/mol. Its IUPAC name is 10-benzyl-3-bromo-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-5-ium.

Molecular Properties

Compound Name10-benzyl-3-bromo-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-5-ium
PubChem CID4577823
Molecular FormulaC17H16BrN2S+
Molecular Weight360.30 g/mol
Exact Mass359.02
IUPAC Name10-benzyl-3-bromo-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-5-ium
SMILESBrC1CSc2n(Cc3ccccc3)c3ccccc3[n+]2C1
InChIInChI=1S/C17H16BrN2S/c18-14-11-20-16-9-5-4-8-15(16)19(17(20)21-12-14)10-13-6-2-1-3-7-13/h1-9,14H,10-12H2/q+1
InChIKeyVPCCNKQDDMJXRN-UHFFFAOYSA-N
XLogP3.85
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-10-prop-2-enyl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-5-ium-3-ol
CID 872627
10-benzyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride
CID 44657208
2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)-1-piperidin-1-ylethanone
CID 3130529
1-benzyl-2-ethyl-3-oxidobenzimidazol-3-ium
CID 68897536
10-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride
CID 44655384
(10R)-3-benzyl-10-bromo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 173190798
1-benzyl-2,5-dichloropyrrole
CID 12713084
(1S,7R,8S,9R)-4-benzyl-8,9-dibromo-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98152927
1-benzyl-2,3-dimethylbenzimidazol-3-ium;methanesulfonate
CID 90928563
1-benzyl-2-[3-(1-benzylbenzimidazol-2-yl)propyl]benzimidazole
CID 21369618
1-benzyl-2-chlorobenzimidazole
CID 3821987
3-benzyl-1,3-benzothiazol-2-imine
CID 677566

Frequently Asked Questions

What is the IUPAC name of 10-benzyl-3-bromo-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-5-ium?
The IUPAC name of 10-benzyl-3-bromo-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-5-ium (CID 4577823) is 10-benzyl-3-bromo-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-5-ium.
What is the SMILES notation for 10-benzyl-3-bromo-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-5-ium?
The canonical SMILES for 10-benzyl-3-bromo-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-5-ium is BrC1CSc2n(Cc3ccccc3)c3ccccc3[n+]2C1.
What is the InChIKey of 10-benzyl-3-bromo-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-5-ium?
The InChIKey is VPCCNKQDDMJXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN2S/c18-14-11-20-16-9-5-4-8-15(16)19(17(20)21-12-14)10-13-6-2-1-3-7-13/h1-9,14H,10-12H2/q+1.
What are the key properties of 10-benzyl-3-bromo-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-5-ium?
10-benzyl-3-bromo-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-5-ium has a molecular weight of 360.30 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-benzyl-3-bromo-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-5-ium is sourced from PubChem (CID 4577823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).