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

C15H14Br2N2OS — CID 79999604

IUPAC5-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCc1cc(C(Br)c2ccc3c(c2)n(C)c(=O)n3C)sc1Br
InChIInChI=1S/C15H14Br2N2OS/c1-8-6-12(21-14(8)17)13(16)9-4-5-10-11(7-9)19(3)15(20)18(10)2/h4-7,13H,1-3H3
InChIKeyQLMLOHNKPUZTRE-UHFFFAOYSA-N
MW430.17 g/mol
LogP4.49
Rot. Bonds2

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

5-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 79999604) has the molecular formula C15H14Br2N2OS and a molecular weight of 430.17 g/mol. Its IUPAC name is 5-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID79999604
Molecular FormulaC15H14Br2N2OS
Molecular Weight430.17 g/mol
Exact Mass427.92
IUPAC Name5-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCc1cc(C(Br)c2ccc3c(c2)n(C)c(=O)n3C)sc1Br
InChIInChI=1S/C15H14Br2N2OS/c1-8-6-12(21-14(8)17)13(16)9-4-5-10-11(7-9)19(3)15(20)18(10)2/h4-7,13H,1-3H3
InChIKeyQLMLOHNKPUZTRE-UHFFFAOYSA-N
XLogP4.49
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.17
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one (CID 79999604) is 5-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one is Cc1cc(C(Br)c2ccc3c(c2)n(C)c(=O)n3C)sc1Br.
What is the InChIKey of 5-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is QLMLOHNKPUZTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2N2OS/c1-8-6-12(21-14(8)17)13(16)9-4-5-10-11(7-9)19(3)15(20)18(10)2/h4-7,13H,1-3H3.
What are the key properties of 5-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one?
5-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 430.17 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 79999604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).