6-bromo-3-(3,4-dihydro-2H-chromen-4-yl)-1H-benzimidazole-2-thione

C16H13BrN2OS — CID 62365742

IUPAC6-bromo-3-(3,4-dihydro-2H-chromen-4-yl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(Br)ccc2n1C1CCOc2ccccc21
InChIInChI=1S/C16H13BrN2OS/c17-10-5-6-14-12(9-10)18-16(21)19(14)13-7-8-20-15-4-2-1-3-11(13)15/h1-6,9,13H,7-8H2,(H,18,21)
InChIKeyDASYHEQJAFDBHF-UHFFFAOYSA-N
MW361.26 g/mol
LogP4.83
Rot. Bonds1

About 6-bromo-3-(3,4-dihydro-2H-chromen-4-yl)-1H-benzimidazole-2-thione

6-bromo-3-(3,4-dihydro-2H-chromen-4-yl)-1H-benzimidazole-2-thione (PubChem CID 62365742) has the molecular formula C16H13BrN2OS and a molecular weight of 361.26 g/mol. Its IUPAC name is 6-bromo-3-(3,4-dihydro-2H-chromen-4-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-(3,4-dihydro-2H-chromen-4-yl)-1H-benzimidazole-2-thione
PubChem CID62365742
Molecular FormulaC16H13BrN2OS
Molecular Weight361.26 g/mol
Exact Mass359.99
IUPAC Name6-bromo-3-(3,4-dihydro-2H-chromen-4-yl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(Br)ccc2n1C1CCOc2ccccc21
InChIInChI=1S/C16H13BrN2OS/c17-10-5-6-14-12(9-10)18-16(21)19(14)13-7-8-20-15-4-2-1-3-11(13)15/h1-6,9,13H,7-8H2,(H,18,21)
InChIKeyDASYHEQJAFDBHF-UHFFFAOYSA-N
XLogP4.83
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-(3,4-dihydro-2H-chromen-4-yl)-1H-benzimidazole-2-thione
CID 115470063
6-bromo-3-(2,3-dihydro-1H-inden-2-yl)-1H-benzimidazole-2-thione
CID 107850730
6-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione
CID 43660089
6-bromo-3-(2-methylcyclopropyl)-1H-benzimidazole-2-thione
CID 62409952
6-bromo-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione
CID 63547485
3-(3,4-dihydro-2H-chromen-4-yl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 79277586
6-bromo-3-(3,5-dimethylcyclohexyl)-1H-benzimidazole-2-thione
CID 64732898
6-bromo-3-(3-methylcyclohexyl)-1H-benzimidazole-2-thione
CID 43660964
6-bromo-3-(3,4-dihydro-2H-chromen-4-yl)imidazo[4,5-b]pyridin-2-amine
CID 79279142
5-bromo-3-(3-methyloxan-4-yl)-1H-benzimidazole-2-thione
CID 114241137
6-bromo-3-(4-bromophenyl)-1H-benzimidazole-2-thione
CID 43660812
6-bromo-3-[2-(dimethylamino)phenyl]-1H-benzimidazole-2-thione
CID 106760210

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(3,4-dihydro-2H-chromen-4-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-(3,4-dihydro-2H-chromen-4-yl)-1H-benzimidazole-2-thione (CID 62365742) is 6-bromo-3-(3,4-dihydro-2H-chromen-4-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-(3,4-dihydro-2H-chromen-4-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-(3,4-dihydro-2H-chromen-4-yl)-1H-benzimidazole-2-thione is S=c1[nH]c2cc(Br)ccc2n1C1CCOc2ccccc21.
What is the InChIKey of 6-bromo-3-(3,4-dihydro-2H-chromen-4-yl)-1H-benzimidazole-2-thione?
The InChIKey is DASYHEQJAFDBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2OS/c17-10-5-6-14-12(9-10)18-16(21)19(14)13-7-8-20-15-4-2-1-3-11(13)15/h1-6,9,13H,7-8H2,(H,18,21).
What are the key properties of 6-bromo-3-(3,4-dihydro-2H-chromen-4-yl)-1H-benzimidazole-2-thione?
6-bromo-3-(3,4-dihydro-2H-chromen-4-yl)-1H-benzimidazole-2-thione has a molecular weight of 361.26 g/mol, XLogP of 4.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(3,4-dihydro-2H-chromen-4-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 62365742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).