5-bromo-3-(3-methyloxan-4-yl)-1H-benzimidazole-2-thione

C13H15BrN2OS — CID 114241137

IUPAC5-bromo-3-(3-methyloxan-4-yl)-1H-benzimidazole-2-thione
SMILESCC1COCCC1n1c(=S)[nH]c2ccc(Br)cc21
InChIInChI=1S/C13H15BrN2OS/c1-8-7-17-5-4-11(8)16-12-6-9(14)2-3-10(12)15-13(16)18/h2-3,6,8,11H,4-5,7H2,1H3,(H,15,18)
InChIKeyZOCIXQXQOQQJNQ-UHFFFAOYSA-N
MW327.25 g/mol
LogP4.06
Rot. Bonds1

About 5-bromo-3-(3-methyloxan-4-yl)-1H-benzimidazole-2-thione

5-bromo-3-(3-methyloxan-4-yl)-1H-benzimidazole-2-thione (PubChem CID 114241137) has the molecular formula C13H15BrN2OS and a molecular weight of 327.25 g/mol. Its IUPAC name is 5-bromo-3-(3-methyloxan-4-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-3-(3-methyloxan-4-yl)-1H-benzimidazole-2-thione
PubChem CID114241137
Molecular FormulaC13H15BrN2OS
Molecular Weight327.25 g/mol
Exact Mass326.01
IUPAC Name5-bromo-3-(3-methyloxan-4-yl)-1H-benzimidazole-2-thione
SMILESCC1COCCC1n1c(=S)[nH]c2ccc(Br)cc21
InChIInChI=1S/C13H15BrN2OS/c1-8-7-17-5-4-11(8)16-12-6-9(14)2-3-10(12)15-13(16)18/h2-3,6,8,11H,4-5,7H2,1H3,(H,15,18)
InChIKeyZOCIXQXQOQQJNQ-UHFFFAOYSA-N
XLogP4.06
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 54.06
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-bromo-3-(2,3-dimethylcyclohexyl)-1H-benzimidazole-2-thione
CID 65347320
3-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1H-benzimidazole-2-thione
CID 65346814
6-bromo-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione
CID 63547485
6-bromo-3-(2-methylcyclopropyl)-1H-benzimidazole-2-thione
CID 62409952
5-methyl-3-(oxolan-3-yl)-1H-benzimidazole-2-thione
CID 80713541
5-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione
CID 65347272
5-bromo-3-(1-methylpyrrolidin-3-yl)-1H-benzimidazole-2-thione
CID 65346992
5-chloro-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione
CID 113316105
5-bromo-3-[(2-methyloxolan-3-yl)methyl]-1H-benzimidazole-2-thione
CID 114105996
5-bromo-3-(oxan-3-yl)-1H-benzimidazol-2-one
CID 117207901
5-bromo-3-[1-(oxolan-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 65347038
3-methyl-4-(3-methyloxan-4-yl)-1H-1,2,4-triazole-5-thione
CID 130491757

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(3-methyloxan-4-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-3-(3-methyloxan-4-yl)-1H-benzimidazole-2-thione (CID 114241137) is 5-bromo-3-(3-methyloxan-4-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-3-(3-methyloxan-4-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-3-(3-methyloxan-4-yl)-1H-benzimidazole-2-thione is CC1COCCC1n1c(=S)[nH]c2ccc(Br)cc21.
What is the InChIKey of 5-bromo-3-(3-methyloxan-4-yl)-1H-benzimidazole-2-thione?
The InChIKey is ZOCIXQXQOQQJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2OS/c1-8-7-17-5-4-11(8)16-12-6-9(14)2-3-10(12)15-13(16)18/h2-3,6,8,11H,4-5,7H2,1H3,(H,15,18).
What are the key properties of 5-bromo-3-(3-methyloxan-4-yl)-1H-benzimidazole-2-thione?
5-bromo-3-(3-methyloxan-4-yl)-1H-benzimidazole-2-thione has a molecular weight of 327.25 g/mol, XLogP of 4.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(3-methyloxan-4-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 114241137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).