6-bromo-3-(3,3,5,5-tetramethylcyclohexyl)-1H-benzimidazole-2-thione

C17H23BrN2S — CID 103967476

IUPAC6-bromo-3-(3,3,5,5-tetramethylcyclohexyl)-1H-benzimidazole-2-thione
SMILESCC1(C)CC(n2c(=S)[nH]c3cc(Br)ccc32)CC(C)(C)C1
InChIInChI=1S/C17H23BrN2S/c1-16(2)8-12(9-17(3,4)10-16)20-14-6-5-11(18)7-13(14)19-15(20)21/h5-7,12H,8-10H2,1-4H3,(H,19,21)
InChIKeyANWAQUDXKOHCFV-UHFFFAOYSA-N
MW367.36 g/mol
LogP6.24
Rot. Bonds1

About 6-bromo-3-(3,3,5,5-tetramethylcyclohexyl)-1H-benzimidazole-2-thione

6-bromo-3-(3,3,5,5-tetramethylcyclohexyl)-1H-benzimidazole-2-thione (PubChem CID 103967476) has the molecular formula C17H23BrN2S and a molecular weight of 367.36 g/mol. Its IUPAC name is 6-bromo-3-(3,3,5,5-tetramethylcyclohexyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-(3,3,5,5-tetramethylcyclohexyl)-1H-benzimidazole-2-thione
PubChem CID103967476
Molecular FormulaC17H23BrN2S
Molecular Weight367.36 g/mol
Exact Mass366.08
IUPAC Name6-bromo-3-(3,3,5,5-tetramethylcyclohexyl)-1H-benzimidazole-2-thione
SMILESCC1(C)CC(n2c(=S)[nH]c3cc(Br)ccc32)CC(C)(C)C1
InChIInChI=1S/C17H23BrN2S/c1-16(2)8-12(9-17(3,4)10-16)20-14-6-5-11(18)7-13(14)19-15(20)21/h5-7,12H,8-10H2,1-4H3,(H,19,21)
InChIKeyANWAQUDXKOHCFV-UHFFFAOYSA-N
XLogP6.24
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.36
LogP ≤ 56.24
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-(3,5-dimethylcyclohexyl)-1H-benzimidazole-2-thione
CID 64732898
6-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione
CID 43660089
6-bromo-3-(2,3-dihydro-1H-inden-2-yl)-1H-benzimidazole-2-thione
CID 107850730
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-(2-methylcyclopentyl)-1H-benzimidazole-2-thione
CID 63547485
6-bromo-3-(1,1-dioxothian-3-yl)-1H-benzimidazole-2-thione
CID 63923374
6-chloro-3-(2,2-dimethylcyclopropyl)-1H-benzimidazole-2-thione
CID 63547113
3-(2,2-dimethyloxan-4-yl)-6-methyl-1H-benzimidazole-2-thione
CID 83028501
5-bromo-3-(1-methylpyrrolidin-3-yl)-1H-benzimidazole-2-thione
CID 65346992
5-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione
CID 65347272
6-fluoro-3-(3-methoxycyclobutyl)-1H-benzimidazole-2-thione
CID 114119771

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(3,3,5,5-tetramethylcyclohexyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-(3,3,5,5-tetramethylcyclohexyl)-1H-benzimidazole-2-thione (CID 103967476) is 6-bromo-3-(3,3,5,5-tetramethylcyclohexyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-(3,3,5,5-tetramethylcyclohexyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-(3,3,5,5-tetramethylcyclohexyl)-1H-benzimidazole-2-thione is CC1(C)CC(n2c(=S)[nH]c3cc(Br)ccc32)CC(C)(C)C1.
What is the InChIKey of 6-bromo-3-(3,3,5,5-tetramethylcyclohexyl)-1H-benzimidazole-2-thione?
The InChIKey is ANWAQUDXKOHCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2S/c1-16(2)8-12(9-17(3,4)10-16)20-14-6-5-11(18)7-13(14)19-15(20)21/h5-7,12H,8-10H2,1-4H3,(H,19,21).
What are the key properties of 6-bromo-3-(3,3,5,5-tetramethylcyclohexyl)-1H-benzimidazole-2-thione?
6-bromo-3-(3,3,5,5-tetramethylcyclohexyl)-1H-benzimidazole-2-thione has a molecular weight of 367.36 g/mol, XLogP of 6.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(3,3,5,5-tetramethylcyclohexyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 103967476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).