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

C13H13N2S+ — CID 783548

IUPAC1,3-dimethyl-2-thiophen-2-ylbenzimidazol-3-ium
SMILESCn1c(-c2cccs2)[n+](C)c2ccccc21
InChIInChI=1S/C13H13N2S/c1-14-10-6-3-4-7-11(10)15(2)13(14)12-8-5-9-16-12/h3-9H,1-2H3/q+1
InChIKeySPNMGEIUJCUZRX-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.73
Rot. Bonds1

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

1,3-dimethyl-2-thiophen-2-ylbenzimidazol-3-ium (PubChem CID 783548) has the molecular formula C13H13N2S+ and a molecular weight of 229.33 g/mol. Its IUPAC name is 1,3-dimethyl-2-thiophen-2-ylbenzimidazol-3-ium.

Molecular Properties

Compound Name1,3-dimethyl-2-thiophen-2-ylbenzimidazol-3-ium
PubChem CID783548
Molecular FormulaC13H13N2S+
Molecular Weight229.33 g/mol
Exact Mass229.08
IUPAC Name1,3-dimethyl-2-thiophen-2-ylbenzimidazol-3-ium
SMILESCn1c(-c2cccs2)[n+](C)c2ccccc21
InChIInChI=1S/C13H13N2S/c1-14-10-6-3-4-7-11(10)15(2)13(14)12-8-5-9-16-12/h3-9H,1-2H3/q+1
InChIKeySPNMGEIUJCUZRX-UHFFFAOYSA-N
XLogP2.73
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,3-dimethyl-2-thiophen-2-ylbenzimidazol-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-thiophen-2-ylbenzimidazol-3-ium?
The IUPAC name of 1,3-dimethyl-2-thiophen-2-ylbenzimidazol-3-ium (CID 783548) is 1,3-dimethyl-2-thiophen-2-ylbenzimidazol-3-ium.
What is the SMILES notation for 1,3-dimethyl-2-thiophen-2-ylbenzimidazol-3-ium?
The canonical SMILES for 1,3-dimethyl-2-thiophen-2-ylbenzimidazol-3-ium is Cn1c(-c2cccs2)[n+](C)c2ccccc21.
What is the InChIKey of 1,3-dimethyl-2-thiophen-2-ylbenzimidazol-3-ium?
The InChIKey is SPNMGEIUJCUZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N2S/c1-14-10-6-3-4-7-11(10)15(2)13(14)12-8-5-9-16-12/h3-9H,1-2H3/q+1.
What are the key properties of 1,3-dimethyl-2-thiophen-2-ylbenzimidazol-3-ium?
1,3-dimethyl-2-thiophen-2-ylbenzimidazol-3-ium has a molecular weight of 229.33 g/mol, XLogP of 2.73, 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 is sourced from PubChem (CID 783548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).