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

C16H13BrN2S — CID 107850730

IUPAC6-bromo-3-(2,3-dihydro-1H-inden-2-yl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(Br)ccc2n1C1Cc2ccccc2C1
InChIInChI=1S/C16H13BrN2S/c17-12-5-6-15-14(9-12)18-16(20)19(15)13-7-10-3-1-2-4-11(10)8-13/h1-6,9,13H,7-8H2,(H,18,20)
InChIKeyXTGDBTYYWBGCLT-UHFFFAOYSA-N
MW345.27 g/mol
LogP4.80
Rot. Bonds1

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

6-bromo-3-(2,3-dihydro-1H-inden-2-yl)-1H-benzimidazole-2-thione (PubChem CID 107850730) has the molecular formula C16H13BrN2S and a molecular weight of 345.27 g/mol. Its IUPAC name is 6-bromo-3-(2,3-dihydro-1H-inden-2-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-(2,3-dihydro-1H-inden-2-yl)-1H-benzimidazole-2-thione
PubChem CID107850730
Molecular FormulaC16H13BrN2S
Molecular Weight345.27 g/mol
Exact Mass344.00
IUPAC Name6-bromo-3-(2,3-dihydro-1H-inden-2-yl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(Br)ccc2n1C1Cc2ccccc2C1
InChIInChI=1S/C16H13BrN2S/c17-12-5-6-15-14(9-12)18-16(20)19(15)13-7-10-3-1-2-4-11(10)8-13/h1-6,9,13H,7-8H2,(H,18,20)
InChIKeyXTGDBTYYWBGCLT-UHFFFAOYSA-N
XLogP4.80
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione
CID 43660089
6-bromo-3-(3,5-dimethylcyclohexyl)-1H-benzimidazole-2-thione
CID 64732898
6-bromo-3-(3,3,5,5-tetramethylcyclohexyl)-1H-benzimidazole-2-thione
CID 103967476
6-bromo-3-(2-methylcyclopropyl)-1H-benzimidazole-2-thione
CID 62409952
6-bromo-3-(3-methylcyclohexyl)-1H-benzimidazole-2-thione
CID 43660964
6-bromo-3-(1,1-dioxothian-3-yl)-1H-benzimidazole-2-thione
CID 63923374
6-bromo-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione
CID 63547485
6-bromo-3-(3,4-dihydro-2H-chromen-4-yl)-1H-benzimidazole-2-thione
CID 62365742
5-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione
CID 65347272
3-(2,3-dihydro-1H-inden-2-yl)-2-sulfanylidene-7-(trifluoromethyl)-1H-quinazolin-4-one
CID 90359324
3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 107850751
6-bromo-3-(4-bromophenyl)-1H-benzimidazole-2-thione
CID 43660812

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2,3-dihydro-1H-inden-2-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-(2,3-dihydro-1H-inden-2-yl)-1H-benzimidazole-2-thione (CID 107850730) is 6-bromo-3-(2,3-dihydro-1H-inden-2-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-(2,3-dihydro-1H-inden-2-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-(2,3-dihydro-1H-inden-2-yl)-1H-benzimidazole-2-thione is S=c1[nH]c2cc(Br)ccc2n1C1Cc2ccccc2C1.
What is the InChIKey of 6-bromo-3-(2,3-dihydro-1H-inden-2-yl)-1H-benzimidazole-2-thione?
The InChIKey is XTGDBTYYWBGCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2S/c17-12-5-6-15-14(9-12)18-16(20)19(15)13-7-10-3-1-2-4-11(10)8-13/h1-6,9,13H,7-8H2,(H,18,20).
What are the key properties of 6-bromo-3-(2,3-dihydro-1H-inden-2-yl)-1H-benzimidazole-2-thione?
6-bromo-3-(2,3-dihydro-1H-inden-2-yl)-1H-benzimidazole-2-thione has a molecular weight of 345.27 g/mol, XLogP of 4.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2,3-dihydro-1H-inden-2-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 107850730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).