5-[bromo-(4-methylthiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one

C15H15BrN2OS — CID 79807721

IUPAC5-[bromo-(4-methylthiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCc1cscc1C(Br)c1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C15H15BrN2OS/c1-9-7-20-8-11(9)14(16)10-4-5-12-13(6-10)18(3)15(19)17(12)2/h4-8,14H,1-3H3
InChIKeyAOXBUGJAIIXNIA-UHFFFAOYSA-N
MW351.27 g/mol
LogP3.73
Rot. Bonds2

About 5-[bromo-(4-methylthiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one

5-[bromo-(4-methylthiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 79807721) has the molecular formula C15H15BrN2OS and a molecular weight of 351.27 g/mol. Its IUPAC name is 5-[bromo-(4-methylthiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[bromo-(4-methylthiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID79807721
Molecular FormulaC15H15BrN2OS
Molecular Weight351.27 g/mol
Exact Mass350.01
IUPAC Name5-[bromo-(4-methylthiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCc1cscc1C(Br)c1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C15H15BrN2OS/c1-9-7-20-8-11(9)14(16)10-4-5-12-13(6-10)18(3)15(19)17(12)2/h4-8,14H,1-3H3
InChIKeyAOXBUGJAIIXNIA-UHFFFAOYSA-N
XLogP3.73
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-[bromo-(4-methylthiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one 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 5-[bromo-(4-methylthiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[bromo-(4-methylthiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one (CID 79807721) is 5-[bromo-(4-methylthiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[bromo-(4-methylthiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[bromo-(4-methylthiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one is Cc1cscc1C(Br)c1ccc2c(c1)n(C)c(=O)n2C.
What is the InChIKey of 5-[bromo-(4-methylthiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is AOXBUGJAIIXNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2OS/c1-9-7-20-8-11(9)14(16)10-4-5-12-13(6-10)18(3)15(19)17(12)2/h4-8,14H,1-3H3.
What are the key properties of 5-[bromo-(4-methylthiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one?
5-[bromo-(4-methylthiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 351.27 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(4-methylthiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 79807721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).