1,3-dimethyl-2-thiophen-2-ylbenzimidazol-3-ium chloride

C13H13ClN2S — CID 2866315

IUPAC1,3-dimethyl-2-thiophen-2-ylbenzimidazol-3-ium chloride
SMILESCn1c(-c2cccs2)[n+](C)c2ccccc21.[Cl-]
InChIInChI=1S/C13H13N2S.ClH/c1-14-10-6-3-4-7-11(10)15(2)13(14)12-8-5-9-16-12;/h3-9H,1-2H3;1H/q+1;/p-1
InChIKeyMGZTUUPEBNMOAJ-UHFFFAOYSA-M
MW264.78 g/mol
LogP-0.26
Rot. Bonds1

About 1,3-dimethyl-2-thiophen-2-ylbenzimidazol-3-ium chloride

1,3-dimethyl-2-thiophen-2-ylbenzimidazol-3-ium chloride (PubChem CID 2866315) has the molecular formula C13H13ClN2S and a molecular weight of 264.78 g/mol. Its IUPAC name is 1,3-dimethyl-2-thiophen-2-ylbenzimidazol-3-ium chloride.

Molecular Properties

Compound Name1,3-dimethyl-2-thiophen-2-ylbenzimidazol-3-ium chloride
PubChem CID2866315
Molecular FormulaC13H13ClN2S
Molecular Weight264.78 g/mol
Exact Mass264.05
IUPAC Name1,3-dimethyl-2-thiophen-2-ylbenzimidazol-3-ium chloride
SMILESCn1c(-c2cccs2)[n+](C)c2ccccc21.[Cl-]
InChIInChI=1S/C13H13N2S.ClH/c1-14-10-6-3-4-7-11(10)15(2)13(14)12-8-5-9-16-12;/h3-9H,1-2H3;1H/q+1;/p-1
InChIKeyMGZTUUPEBNMOAJ-UHFFFAOYSA-M
XLogP-0.26
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.78
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-thiophen-2-ylbenzimidazol-3-ium chloride?
The IUPAC name of 1,3-dimethyl-2-thiophen-2-ylbenzimidazol-3-ium chloride (CID 2866315) is 1,3-dimethyl-2-thiophen-2-ylbenzimidazol-3-ium chloride.
What is the SMILES notation for 1,3-dimethyl-2-thiophen-2-ylbenzimidazol-3-ium chloride?
The canonical SMILES for 1,3-dimethyl-2-thiophen-2-ylbenzimidazol-3-ium chloride is Cn1c(-c2cccs2)[n+](C)c2ccccc21.[Cl-].
What is the InChIKey of 1,3-dimethyl-2-thiophen-2-ylbenzimidazol-3-ium chloride?
The InChIKey is MGZTUUPEBNMOAJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13N2S.ClH/c1-14-10-6-3-4-7-11(10)15(2)13(14)12-8-5-9-16-12;/h3-9H,1-2H3;1H/q+1;/p-1.
What are the key properties of 1,3-dimethyl-2-thiophen-2-ylbenzimidazol-3-ium chloride?
1,3-dimethyl-2-thiophen-2-ylbenzimidazol-3-ium chloride has a molecular weight of 264.78 g/mol, XLogP of -0.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-thiophen-2-ylbenzimidazol-3-ium chloride is sourced from PubChem (CID 2866315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).