5-bromo-6-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one

C13H9Br2ClN2OS — CID 79997266

IUPAC5-bromo-6-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one
SMILESCc1cc(C(Cl)c2cc3[nH]c(=O)[nH]c3cc2Br)sc1Br
InChIInChI=1S/C13H9Br2ClN2OS/c1-5-2-10(20-12(5)15)11(16)6-3-8-9(4-7(6)14)18-13(19)17-8/h2-4,11H,1H3,(H2,17,18,19)
InChIKeyGERHBLZUQMBXRF-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.08
Rot. Bonds2

About 5-bromo-6-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one

5-bromo-6-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 79997266) has the molecular formula C13H9Br2ClN2OS and a molecular weight of 436.56 g/mol. Its IUPAC name is 5-bromo-6-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID79997266
Molecular FormulaC13H9Br2ClN2OS
Molecular Weight436.56 g/mol
Exact Mass433.85
IUPAC Name5-bromo-6-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one
SMILESCc1cc(C(Cl)c2cc3[nH]c(=O)[nH]c3cc2Br)sc1Br
InChIInChI=1S/C13H9Br2ClN2OS/c1-5-2-10(20-12(5)15)11(16)6-3-8-9(4-7(6)14)18-13(19)17-8/h2-4,11H,1H3,(H2,17,18,19)
InChIKeyGERHBLZUQMBXRF-UHFFFAOYSA-N
XLogP5.08
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-6-[chloro-(4,5-dimethylthiophen-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 65237904
5-bromo-6-[chloro(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 63447673
5-bromo-6-[chloro-(3-chloro-5-methylphenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 81316473
2-bromo-5-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-3-methylthiophene
CID 79997347
5-bromo-6-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one
CID 80538823
2-bromo-5-[(2-bromo-4-fluorophenyl)-chloromethyl]-3-methylthiophene
CID 79991791
2-bromo-5-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]-3-methylthiophene
CID 115484725
2-bromo-5-[(4-bromo-2-methylphenyl)-chloromethyl]-3-methylthiophene
CID 79992124
5-bromo-6-[(2-bromo-5-fluorophenyl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one
CID 63447759
5-bromo-6-[chloro-(2-methylcyclopropyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 62375416
2-bromo-5-[chloro-(2-fluoro-3-methylphenyl)methyl]-3-methylthiophene
CID 81477529
2-bromo-5-(1-chloro-2-methylpropyl)-3-methylthiophene
CID 79991257

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-bromo-6-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one (CID 79997266) is 5-bromo-6-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one is Cc1cc(C(Cl)c2cc3[nH]c(=O)[nH]c3cc2Br)sc1Br.
What is the InChIKey of 5-bromo-6-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is GERHBLZUQMBXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2ClN2OS/c1-5-2-10(20-12(5)15)11(16)6-3-8-9(4-7(6)14)18-13(19)17-8/h2-4,11H,1H3,(H2,17,18,19).
What are the key properties of 5-bromo-6-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one?
5-bromo-6-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 436.56 g/mol, XLogP of 5.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 79997266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).