2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone;hydrobromide

C18H19BrN2OS — CID 2879138

IUPAC2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone;hydrobromide
SMILESBr.Cc1ccc(C(=O)CSc2nc3cc(C)c(C)cc3[nH]2)cc1
InChIInChI=1S/C18H18N2OS.BrH/c1-11-4-6-14(7-5-11)17(21)10-22-18-19-15-8-12(2)13(3)9-16(15)20-18;/h4-9H,10H2,1-3H3,(H,19,20);1H
InChIKeyTWRTVFVQCCVXJY-UHFFFAOYSA-N
MW391.33 g/mol
LogP5.04
Rot. Bonds4

About 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone;hydrobromide

2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone;hydrobromide (PubChem CID 2879138) has the molecular formula C18H19BrN2OS and a molecular weight of 391.33 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone;hydrobromide
PubChem CID2879138
Molecular FormulaC18H19BrN2OS
Molecular Weight391.33 g/mol
Exact Mass390.04
IUPAC Name2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone;hydrobromide
SMILESBr.Cc1ccc(C(=O)CSc2nc3cc(C)c(C)cc3[nH]2)cc1
InChIInChI=1S/C18H18N2OS.BrH/c1-11-4-6-14(7-5-11)17(21)10-22-18-19-15-8-12(2)13(3)9-16(15)20-18;/h4-9H,10H2,1-3H3,(H,19,20);1H
InChIKeyTWRTVFVQCCVXJY-UHFFFAOYSA-N
XLogP5.04
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.33
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(5,6-dimethyl-1H-benzimidazol-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

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone;hydrobromide?
The IUPAC name of 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone;hydrobromide (CID 2879138) is 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone;hydrobromide?
The canonical SMILES for 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone;hydrobromide is Br.Cc1ccc(C(=O)CSc2nc3cc(C)c(C)cc3[nH]2)cc1.
What is the InChIKey of 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone;hydrobromide?
The InChIKey is TWRTVFVQCCVXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS.BrH/c1-11-4-6-14(7-5-11)17(21)10-22-18-19-15-8-12(2)13(3)9-16(15)20-18;/h4-9H,10H2,1-3H3,(H,19,20);1H.
What are the key properties of 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone;hydrobromide?
2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone;hydrobromide has a molecular weight of 391.33 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone;hydrobromide is sourced from PubChem (CID 2879138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).