1-(4-bromo-3,3-dimethylbutyl)-2-phenylsulfanylbenzimidazole

C19H21BrN2S — CID 10548368

IUPAC1-(4-bromo-3,3-dimethylbutyl)-2-phenylsulfanylbenzimidazole
SMILESCC(C)(CBr)CCn1c(Sc2ccccc2)nc2ccccc21
InChIInChI=1S/C19H21BrN2S/c1-19(2,14-20)12-13-22-17-11-7-6-10-16(17)21-18(22)23-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3
InChIKeyALDOMCMYVPXRBC-UHFFFAOYSA-N
MW389.36 g/mol
LogP6.00
Rot. Bonds6

About 1-(4-bromo-3,3-dimethylbutyl)-2-phenylsulfanylbenzimidazole

1-(4-bromo-3,3-dimethylbutyl)-2-phenylsulfanylbenzimidazole (PubChem CID 10548368) has the molecular formula C19H21BrN2S and a molecular weight of 389.36 g/mol. Its IUPAC name is 1-(4-bromo-3,3-dimethylbutyl)-2-phenylsulfanylbenzimidazole.

Molecular Properties

Compound Name1-(4-bromo-3,3-dimethylbutyl)-2-phenylsulfanylbenzimidazole
PubChem CID10548368
Molecular FormulaC19H21BrN2S
Molecular Weight389.36 g/mol
Exact Mass388.06
IUPAC Name1-(4-bromo-3,3-dimethylbutyl)-2-phenylsulfanylbenzimidazole
SMILESCC(C)(CBr)CCn1c(Sc2ccccc2)nc2ccccc21
InChIInChI=1S/C19H21BrN2S/c1-19(2,14-20)12-13-22-17-11-7-6-10-16(17)21-18(22)23-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3
InChIKeyALDOMCMYVPXRBC-UHFFFAOYSA-N
XLogP6.00
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.36
LogP ≤ 56.00
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

4-(1-propylbenzimidazol-2-yl)sulfanylbenzoic acid
CID 102184594
1-(3-bromo-2,2-dimethylpropyl)-2-methylbenzimidazole
CID 64994591
1-[(2,5-dimethylphenyl)methyl]-2-phenylsulfanylbenzimidazole
CID 90026832
4-[1-(3-phenylselanylpropyl)benzimidazol-2-yl]sulfanylbenzoic acid
CID 102184589
2-[1-(3-bromo-2,2-dimethylpropyl)benzimidazol-2-yl]acetonitrile
CID 64995436
1-(3,3-dimethylbutyl)-2-ethylbenzimidazole
CID 115582370
2-methylsulfanyl-1-pentylbenzimidazole
CID 112774737
2-benzylsulfanyl-1-butylbenzimidazole
CID 46731856
2-(2-benzylsulfanylbenzimidazol-1-yl)ethanol
CID 675063
2-[1-(3,3-dimethylbutyl)benzimidazol-2-yl]ethanamine
CID 55244357
1-ethyl-2-hydroxysulfanylbenzimidazole
CID 143815190
2-(1-pentylbenzimidazol-2-yl)sulfanylacetamide
CID 84601695

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,3-dimethylbutyl)-2-phenylsulfanylbenzimidazole?
The IUPAC name of 1-(4-bromo-3,3-dimethylbutyl)-2-phenylsulfanylbenzimidazole (CID 10548368) is 1-(4-bromo-3,3-dimethylbutyl)-2-phenylsulfanylbenzimidazole.
What is the SMILES notation for 1-(4-bromo-3,3-dimethylbutyl)-2-phenylsulfanylbenzimidazole?
The canonical SMILES for 1-(4-bromo-3,3-dimethylbutyl)-2-phenylsulfanylbenzimidazole is CC(C)(CBr)CCn1c(Sc2ccccc2)nc2ccccc21.
What is the InChIKey of 1-(4-bromo-3,3-dimethylbutyl)-2-phenylsulfanylbenzimidazole?
The InChIKey is ALDOMCMYVPXRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2S/c1-19(2,14-20)12-13-22-17-11-7-6-10-16(17)21-18(22)23-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3.
What are the key properties of 1-(4-bromo-3,3-dimethylbutyl)-2-phenylsulfanylbenzimidazole?
1-(4-bromo-3,3-dimethylbutyl)-2-phenylsulfanylbenzimidazole has a molecular weight of 389.36 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,3-dimethylbutyl)-2-phenylsulfanylbenzimidazole is sourced from PubChem (CID 10548368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).