2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(4-methylphenyl)ethanone;hydrobromide

C20H23BrN2OS — CID 163332838

IUPAC2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(4-methylphenyl)ethanone;hydrobromide
SMILESBr.CCCCn1c(SCC(=O)c2ccc(C)cc2)nc2ccccc21
InChIInChI=1S/C20H22N2OS.BrH/c1-3-4-13-22-18-8-6-5-7-17(18)21-20(22)24-14-19(23)16-11-9-15(2)10-12-16;/h5-12H,3-4,13-14H2,1-2H3;1H
InChIKeyIGSMNANABGKPPH-UHFFFAOYSA-N
MW419.39 g/mol
LogP5.70
Rot. Bonds7

About 2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(4-methylphenyl)ethanone;hydrobromide

2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(4-methylphenyl)ethanone;hydrobromide (PubChem CID 163332838) has the molecular formula C20H23BrN2OS and a molecular weight of 419.39 g/mol. Its IUPAC name is 2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(4-methylphenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(4-methylphenyl)ethanone;hydrobromide
PubChem CID163332838
Molecular FormulaC20H23BrN2OS
Molecular Weight419.39 g/mol
Exact Mass418.07
IUPAC Name2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(4-methylphenyl)ethanone;hydrobromide
SMILESBr.CCCCn1c(SCC(=O)c2ccc(C)cc2)nc2ccccc21
InChIInChI=1S/C20H22N2OS.BrH/c1-3-4-13-22-18-8-6-5-7-17(18)21-20(22)24-14-19(23)16-11-9-15(2)10-12-16;/h5-12H,3-4,13-14H2,1-2H3;1H
InChIKeyIGSMNANABGKPPH-UHFFFAOYSA-N
XLogP5.70
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.39
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(4-methylphenyl)ethanone;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone
CID 3124397
2-(1-pentylbenzimidazol-2-yl)sulfanylacetamide
CID 84601695
2-benzylsulfanyl-1-butylbenzimidazole
CID 46731856
2-benzylsulfanyl-1-heptylbenzimidazole;hydrobromide
CID 2851940
2-methylsulfanyl-1-pentylbenzimidazole
CID 112774737
N-(4-acetamidophenyl)-2-(1-pentylbenzimidazol-2-yl)sulfanylacetamide
CID 112774742
N-(ethylcarbamoyl)-2-(1-pentylbenzimidazol-2-yl)sulfanylacetamide
CID 112774728
1-butyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 25047932
2-(2-methylbenzimidazol-1-yl)-1-(4-methylphenyl)ethanone
CID 39917000
N-[4-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]phenyl]-N-methylmethanesulfonamide
CID 7594705
1-butyl-2-(1-butylbenzimidazol-2-yl)benzimidazole
CID 4014777
1-(3,4-dichlorophenyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylethanone
CID 3982798

Frequently Asked Questions

What is the IUPAC name of 2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(4-methylphenyl)ethanone;hydrobromide?
The IUPAC name of 2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(4-methylphenyl)ethanone;hydrobromide (CID 163332838) is 2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(4-methylphenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(4-methylphenyl)ethanone;hydrobromide?
The canonical SMILES for 2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(4-methylphenyl)ethanone;hydrobromide is Br.CCCCn1c(SCC(=O)c2ccc(C)cc2)nc2ccccc21.
What is the InChIKey of 2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(4-methylphenyl)ethanone;hydrobromide?
The InChIKey is IGSMNANABGKPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS.BrH/c1-3-4-13-22-18-8-6-5-7-17(18)21-20(22)24-14-19(23)16-11-9-15(2)10-12-16;/h5-12H,3-4,13-14H2,1-2H3;1H.
What are the key properties of 2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(4-methylphenyl)ethanone;hydrobromide?
2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(4-methylphenyl)ethanone;hydrobromide has a molecular weight of 419.39 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(4-methylphenyl)ethanone;hydrobromide is sourced from PubChem (CID 163332838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).