5-bromo-6-[bromo-(5-bromothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one

C14H11Br3N2OS — CID 107964782

IUPAC5-bromo-6-[bromo-(5-bromothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(Br)c3csc(Br)c3)c(Br)cc21
InChIInChI=1S/C14H11Br3N2OS/c1-18-10-4-8(13(17)7-3-12(16)21-6-7)9(15)5-11(10)19(2)14(18)20/h3-6,13H,1-2H3
InChIKeyVJERUSUQWIMUAQ-UHFFFAOYSA-N
MW495.03 g/mol
LogP4.95
Rot. Bonds2

About 5-bromo-6-[bromo-(5-bromothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one

5-bromo-6-[bromo-(5-bromothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 107964782) has the molecular formula C14H11Br3N2OS and a molecular weight of 495.03 g/mol. Its IUPAC name is 5-bromo-6-[bromo-(5-bromothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-[bromo-(5-bromothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID107964782
Molecular FormulaC14H11Br3N2OS
Molecular Weight495.03 g/mol
Exact Mass491.81
IUPAC Name5-bromo-6-[bromo-(5-bromothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(Br)c3csc(Br)c3)c(Br)cc21
InChIInChI=1S/C14H11Br3N2OS/c1-18-10-4-8(13(17)7-3-12(16)21-6-7)9(15)5-11(10)19(2)14(18)20/h3-6,13H,1-2H3
InChIKeyVJERUSUQWIMUAQ-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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Related Compounds

5-bromo-6-(1-bromoethyl)-1,3-dimethylbenzimidazol-2-one
CID 62352354
5-bromo-6-[bromo(furan-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 62352206
5-[(5-bromothiophen-3-yl)-chloromethyl]-1,3-dimethylbenzimidazol-2-one
CID 107964767
2-bromo-4-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene
CID 107964668
5,6-dibromo-1,3-dimethylbenzimidazol-2-one
CID 3517091
5-bromo-6-(1-bromobutyl)-1,3-dimethylbenzimidazol-2-one
CID 62350107
5-[(5-bromothiophen-3-yl)-(methylamino)methyl]-1,3-dimethylbenzimidazol-2-one
CID 107960948
5-[bromo-(2,5-dibromothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 107964768
5-[bromo-(5-iodothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 79684722
5-bromo-6-[hydroxy(thiophen-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 62352035
5-bromo-3-[bromo-(5-bromothiophen-3-yl)methyl]-2-methylthiophene
CID 107964861
5-bromo-6-(2-ethyl-1-hydroxybutyl)-1,3-dimethylbenzimidazol-2-one
CID 62350096

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[bromo-(5-bromothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-bromo-6-[bromo-(5-bromothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one (CID 107964782) is 5-bromo-6-[bromo-(5-bromothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-[bromo-(5-bromothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-[bromo-(5-bromothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(C(Br)c3csc(Br)c3)c(Br)cc21.
What is the InChIKey of 5-bromo-6-[bromo-(5-bromothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is VJERUSUQWIMUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br3N2OS/c1-18-10-4-8(13(17)7-3-12(16)21-6-7)9(15)5-11(10)19(2)14(18)20/h3-6,13H,1-2H3.
What are the key properties of 5-bromo-6-[bromo-(5-bromothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one?
5-bromo-6-[bromo-(5-bromothiophen-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-6-[bromo-(5-bromothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 107964782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).