5-bromo-6-[chloro-(4,5-dimethylthiophen-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one

C14H12BrClN2OS — CID 65237904

IUPAC5-bromo-6-[chloro-(4,5-dimethylthiophen-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
SMILESCc1cc(C(Cl)c2cc3[nH]c(=O)[nH]c3cc2Br)sc1C
InChIInChI=1S/C14H12BrClN2OS/c1-6-3-12(20-7(6)2)13(16)8-4-10-11(5-9(8)15)18-14(19)17-10/h3-5,13H,1-2H3,(H2,17,18,19)
InChIKeyJHXAVRIUTWREIQ-UHFFFAOYSA-N
MW371.69 g/mol
LogP4.63
Rot. Bonds2

About 5-bromo-6-[chloro-(4,5-dimethylthiophen-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one

5-bromo-6-[chloro-(4,5-dimethylthiophen-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 65237904) has the molecular formula C14H12BrClN2OS and a molecular weight of 371.69 g/mol. Its IUPAC name is 5-bromo-6-[chloro-(4,5-dimethylthiophen-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-[chloro-(4,5-dimethylthiophen-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID65237904
Molecular FormulaC14H12BrClN2OS
Molecular Weight371.69 g/mol
Exact Mass369.95
IUPAC Name5-bromo-6-[chloro-(4,5-dimethylthiophen-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
SMILESCc1cc(C(Cl)c2cc3[nH]c(=O)[nH]c3cc2Br)sc1C
InChIInChI=1S/C14H12BrClN2OS/c1-6-3-12(20-7(6)2)13(16)8-4-10-11(5-9(8)15)18-14(19)17-10/h3-5,13H,1-2H3,(H2,17,18,19)
InChIKeyJHXAVRIUTWREIQ-UHFFFAOYSA-N
XLogP4.63
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.69
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-6-[chloro-(4,5-dimethylthiophen-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-bromo-6-[chloro-(4,5-dimethylthiophen-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one (CID 65237904) is 5-bromo-6-[chloro-(4,5-dimethylthiophen-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-[chloro-(4,5-dimethylthiophen-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-[chloro-(4,5-dimethylthiophen-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one is Cc1cc(C(Cl)c2cc3[nH]c(=O)[nH]c3cc2Br)sc1C.
What is the InChIKey of 5-bromo-6-[chloro-(4,5-dimethylthiophen-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is JHXAVRIUTWREIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2OS/c1-6-3-12(20-7(6)2)13(16)8-4-10-11(5-9(8)15)18-14(19)17-10/h3-5,13H,1-2H3,(H2,17,18,19).
What are the key properties of 5-bromo-6-[chloro-(4,5-dimethylthiophen-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one?
5-bromo-6-[chloro-(4,5-dimethylthiophen-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 371.69 g/mol, XLogP of 4.63, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[chloro-(4,5-dimethylthiophen-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 65237904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).