3-propan-2-yl-2-thiophen-2-yl-1H-benzimidazol-3-ium

C14H15N2S+ — CID 4746871

IUPAC3-propan-2-yl-2-thiophen-2-yl-1H-benzimidazol-3-ium
SMILESCC(C)[n+]1c(-c2cccs2)[nH]c2ccccc21
InChIInChI=1S/C14H14N2S/c1-10(2)16-12-7-4-3-6-11(12)15-14(16)13-8-5-9-17-13/h3-10H,1-2H3/p+1
InChIKeyLHBBKUPEXVSJOL-UHFFFAOYSA-O
MW243.36 g/mol
LogP3.76
Rot. Bonds2

About 3-propan-2-yl-2-thiophen-2-yl-1H-benzimidazol-3-ium

3-propan-2-yl-2-thiophen-2-yl-1H-benzimidazol-3-ium (PubChem CID 4746871) has the molecular formula C14H15N2S+ and a molecular weight of 243.36 g/mol. Its IUPAC name is 3-propan-2-yl-2-thiophen-2-yl-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name3-propan-2-yl-2-thiophen-2-yl-1H-benzimidazol-3-ium
PubChem CID4746871
Molecular FormulaC14H15N2S+
Molecular Weight243.36 g/mol
Exact Mass243.10
IUPAC Name3-propan-2-yl-2-thiophen-2-yl-1H-benzimidazol-3-ium
SMILESCC(C)[n+]1c(-c2cccs2)[nH]c2ccccc21
InChIInChI=1S/C14H14N2S/c1-10(2)16-12-7-4-3-6-11(12)15-14(16)13-8-5-9-17-13/h3-10H,1-2H3/p+1
InChIKeyLHBBKUPEXVSJOL-UHFFFAOYSA-O
XLogP3.76
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.36
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-propan-2-yl-2-thiophen-2-yl-1H-benzimidazol-3-ium?
The IUPAC name of 3-propan-2-yl-2-thiophen-2-yl-1H-benzimidazol-3-ium (CID 4746871) is 3-propan-2-yl-2-thiophen-2-yl-1H-benzimidazol-3-ium.
What is the SMILES notation for 3-propan-2-yl-2-thiophen-2-yl-1H-benzimidazol-3-ium?
The canonical SMILES for 3-propan-2-yl-2-thiophen-2-yl-1H-benzimidazol-3-ium is CC(C)[n+]1c(-c2cccs2)[nH]c2ccccc21.
What is the InChIKey of 3-propan-2-yl-2-thiophen-2-yl-1H-benzimidazol-3-ium?
The InChIKey is LHBBKUPEXVSJOL-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H14N2S/c1-10(2)16-12-7-4-3-6-11(12)15-14(16)13-8-5-9-17-13/h3-10H,1-2H3/p+1.
What are the key properties of 3-propan-2-yl-2-thiophen-2-yl-1H-benzimidazol-3-ium?
3-propan-2-yl-2-thiophen-2-yl-1H-benzimidazol-3-ium has a molecular weight of 243.36 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-2-thiophen-2-yl-1H-benzimidazol-3-ium is sourced from PubChem (CID 4746871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).