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

C14H11Br3N2OS — CID 107964768

IUPAC5-[bromo-(2,5-dibromothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(Br)c3cc(Br)sc3Br)ccc21
InChIInChI=1S/C14H11Br3N2OS/c1-18-9-4-3-7(5-10(9)19(2)14(18)20)12(16)8-6-11(15)21-13(8)17/h3-6,12H,1-2H3
InChIKeyPHKKPPNBISLVPS-UHFFFAOYSA-N
MW495.03 g/mol
LogP4.95
Rot. Bonds2

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

5-[bromo-(2,5-dibromothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 107964768) has the molecular formula C14H11Br3N2OS and a molecular weight of 495.03 g/mol. Its IUPAC name is 5-[bromo-(2,5-dibromothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[bromo-(2,5-dibromothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID107964768
Molecular FormulaC14H11Br3N2OS
Molecular Weight495.03 g/mol
Exact Mass491.81
IUPAC Name5-[bromo-(2,5-dibromothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(Br)c3cc(Br)sc3Br)ccc21
InChIInChI=1S/C14H11Br3N2OS/c1-18-9-4-3-7(5-10(9)19(2)14(18)20)12(16)8-6-11(15)21-13(8)17/h3-6,12H,1-2H3
InChIKeyPHKKPPNBISLVPS-UHFFFAOYSA-N
XLogP4.95
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.03
LogP ≤ 54.95
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-(2,5-dibromothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[bromo-(2,5-dibromothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one (CID 107964768) is 5-[bromo-(2,5-dibromothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[bromo-(2,5-dibromothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[bromo-(2,5-dibromothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(C(Br)c3cc(Br)sc3Br)ccc21.
What is the InChIKey of 5-[bromo-(2,5-dibromothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is PHKKPPNBISLVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br3N2OS/c1-18-9-4-3-7(5-10(9)19(2)14(18)20)12(16)8-6-11(15)21-13(8)17/h3-6,12H,1-2H3.
What are the key properties of 5-[bromo-(2,5-dibromothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one?
5-[bromo-(2,5-dibromothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 495.03 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(2,5-dibromothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 107964768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).