3-bromo-4,4-dimethyl-2,3-dihydro-[1,3]thiazino[3,2-a]benzimidazole

C12H13BrN2S — CID 3581291

IUPAC3-bromo-4,4-dimethyl-2,3-dihydro-[1,3]thiazino[3,2-a]benzimidazole
SMILESCC1(C)C(Br)CSc2nc3ccccc3n21
InChIInChI=1S/C12H13BrN2S/c1-12(2)10(13)7-16-11-14-8-5-3-4-6-9(8)15(11)12/h3-6,10H,7H2,1-2H3
InChIKeyXNQIWPUQDGHQGR-UHFFFAOYSA-N
MW297.22 g/mol
LogP3.64
Rot. Bonds

About 3-bromo-4,4-dimethyl-2,3-dihydro-[1,3]thiazino[3,2-a]benzimidazole

3-bromo-4,4-dimethyl-2,3-dihydro-[1,3]thiazino[3,2-a]benzimidazole (PubChem CID 3581291) has the molecular formula C12H13BrN2S and a molecular weight of 297.22 g/mol. Its IUPAC name is 3-bromo-4,4-dimethyl-2,3-dihydro-[1,3]thiazino[3,2-a]benzimidazole.

Molecular Properties

Compound Name3-bromo-4,4-dimethyl-2,3-dihydro-[1,3]thiazino[3,2-a]benzimidazole
PubChem CID3581291
Molecular FormulaC12H13BrN2S
Molecular Weight297.22 g/mol
Exact Mass296.00
IUPAC Name3-bromo-4,4-dimethyl-2,3-dihydro-[1,3]thiazino[3,2-a]benzimidazole
SMILESCC1(C)C(Br)CSc2nc3ccccc3n21
InChIInChI=1S/C12H13BrN2S/c1-12(2)10(13)7-16-11-14-8-5-3-4-6-9(8)15(11)12/h3-6,10H,7H2,1-2H3
InChIKeyXNQIWPUQDGHQGR-UHFFFAOYSA-N
XLogP3.64
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-3-yl] propanoate
CID 766589
spiro[benzimidazolo[2,1-b][1,3]benzothiazine-12,9'-fluorene]
CID 164764914
1H-[1,3]thiazolo[3,2-a]benzimidazol-2-one
CID 156583377
1-cyclopropyl-N-methylbenzimidazol-2-amine
CID 21043921
1,2-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-1-ylmethylthiourea
CID 10400603
(1S)-1-(naphthalen-2-ylsulfonylmethyl)-1,2-dihydro-[1,3]thiazolo[3,2-a]benzimidazole
CID 1091921
N-(1-methylbenzimidazol-2-yl)formamide
CID 142858770
1,2-dimethyl-3-(2-methylphenyl)-1-(trideuteriomethyl)imidazo[1,2-a]benzimidazol-3-ium
CID 161059492
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylbenzimidazole
CID 79343416
2-fluoro-1-propan-2-ylbenzimidazole
CID 141105255
1-cyclopropylbenzimidazole-2-carbaldehyde;hydrate;hydrochloride
CID 86624645
3-(2-methylbenzimidazol-1-yl)thietane 1,1-dioxide
CID 139266953

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4,4-dimethyl-2,3-dihydro-[1,3]thiazino[3,2-a]benzimidazole?
The IUPAC name of 3-bromo-4,4-dimethyl-2,3-dihydro-[1,3]thiazino[3,2-a]benzimidazole (CID 3581291) is 3-bromo-4,4-dimethyl-2,3-dihydro-[1,3]thiazino[3,2-a]benzimidazole.
What is the SMILES notation for 3-bromo-4,4-dimethyl-2,3-dihydro-[1,3]thiazino[3,2-a]benzimidazole?
The canonical SMILES for 3-bromo-4,4-dimethyl-2,3-dihydro-[1,3]thiazino[3,2-a]benzimidazole is CC1(C)C(Br)CSc2nc3ccccc3n21.
What is the InChIKey of 3-bromo-4,4-dimethyl-2,3-dihydro-[1,3]thiazino[3,2-a]benzimidazole?
The InChIKey is XNQIWPUQDGHQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2S/c1-12(2)10(13)7-16-11-14-8-5-3-4-6-9(8)15(11)12/h3-6,10H,7H2,1-2H3.
What are the key properties of 3-bromo-4,4-dimethyl-2,3-dihydro-[1,3]thiazino[3,2-a]benzimidazole?
3-bromo-4,4-dimethyl-2,3-dihydro-[1,3]thiazino[3,2-a]benzimidazole has a molecular weight of 297.22 g/mol, XLogP of 3.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4,4-dimethyl-2,3-dihydro-[1,3]thiazino[3,2-a]benzimidazole is sourced from PubChem (CID 3581291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).