10-methyl-3-phenyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium bromide

C16H14BrN3S — CID 11958752

IUPAC10-methyl-3-phenyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium bromide
SMILESC[n+]1c2n(c3ccccc31)N=C(c1ccccc1)CS2.[Br-]
InChIInChI=1S/C16H14N3S.BrH/c1-18-14-9-5-6-10-15(14)19-16(18)20-11-13(17-19)12-7-3-2-4-8-12;/h2-10H,11H2,1H3;1H/q+1;/p-1
InChIKeyQQFICQRBHVWHNY-UHFFFAOYSA-M
MW360.28 g/mol
LogP-0.17
Rot. Bonds1

About 10-methyl-3-phenyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium bromide

10-methyl-3-phenyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium bromide (PubChem CID 11958752) has the molecular formula C16H14BrN3S and a molecular weight of 360.28 g/mol. Its IUPAC name is 10-methyl-3-phenyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium bromide.

Molecular Properties

Compound Name10-methyl-3-phenyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium bromide
PubChem CID11958752
Molecular FormulaC16H14BrN3S
Molecular Weight360.28 g/mol
Exact Mass359.01
IUPAC Name10-methyl-3-phenyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium bromide
SMILESC[n+]1c2n(c3ccccc31)N=C(c1ccccc1)CS2.[Br-]
InChIInChI=1S/C16H14N3S.BrH/c1-18-14-9-5-6-10-15(14)19-16(18)20-11-13(17-19)12-7-3-2-4-8-12;/h2-10H,11H2,1H3;1H/q+1;/p-1
InChIKeyQQFICQRBHVWHNY-UHFFFAOYSA-M
XLogP-0.17
TPSA21.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_656c(1)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-Benzylthiobenzimidazole
CID 416770
3-[(1-Benzyl-1H-benzimidazol-2-yl)thio]-propanoic acid
CID 776881
1-methyl-2-(2-phenylvinyl)-1H-benzimidazole
CID 5708370
1-Methyl-2-phenylbenzimidazole
CID 75807
3-(1-Methylbenzimidazol-2-yl)sulfanyl-1-benzothiophene 1,1-dioxide
CID 647114
(1-Benzyl-1H-benzoimidazol-2-ylsulfanyl)-acetic acid
CID 747916
3-(1H-1,2,3-benzotriazol-1-ylmethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 2816537
2-((Phenylmethyl)thio)-1H-benzimidazol-1-amine
CID 3490803
2-[(2-chlorobenzyl)thio]-1-methyl-1H-benzimidazole
CID 673922
1-Benzyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzimidazole
CID 1105872
Benzo[4,5]imidazo[2,1-c][1,2,4]triazine, 1-ethyl-3-phenyl-1,4-dihydro-
CID 3537199
1-Benzyl-2-phenyl-6,7-di-hydro-5h-imidazo[2,1-b][1,3]thiazinium bromide
CID 15420790

Frequently Asked Questions

What is the IUPAC name of 10-methyl-3-phenyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium bromide?
The IUPAC name of 10-methyl-3-phenyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium bromide (CID 11958752) is 10-methyl-3-phenyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium bromide.
What is the SMILES notation for 10-methyl-3-phenyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium bromide?
The canonical SMILES for 10-methyl-3-phenyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium bromide is C[n+]1c2n(c3ccccc31)N=C(c1ccccc1)CS2.[Br-].
What is the InChIKey of 10-methyl-3-phenyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium bromide?
The InChIKey is QQFICQRBHVWHNY-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14N3S.BrH/c1-18-14-9-5-6-10-15(14)19-16(18)20-11-13(17-19)12-7-3-2-4-8-12;/h2-10H,11H2,1H3;1H/q+1;/p-1.
What are the key properties of 10-methyl-3-phenyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium bromide?
10-methyl-3-phenyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium bromide has a molecular weight of 360.28 g/mol, XLogP of -0.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-3-phenyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium bromide is sourced from PubChem (CID 11958752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).