2-[(4-nitrophenyl)methylsulfanyl]-1H-benzimidazole

C14H11N3O2S — CID 689422

IUPAC2-[(4-nitrophenyl)methylsulfanyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc(CSc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C14H11N3O2S/c18-17(19)11-7-5-10(6-8-11)9-20-14-15-12-3-1-2-4-13(12)16-14/h1-8H,9H2,(H,15,16)
InChIKeyGQKNIBASRJXHPJ-UHFFFAOYSA-N
MW285.33 g/mol
LogP3.76
Rot. Bonds4

About 2-[(4-nitrophenyl)methylsulfanyl]-1H-benzimidazole

2-[(4-nitrophenyl)methylsulfanyl]-1H-benzimidazole (PubChem CID 689422) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methylsulfanyl]-1H-benzimidazole
PubChem CID689422
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Name2-[(4-nitrophenyl)methylsulfanyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc(CSc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C14H11N3O2S/c18-17(19)11-7-5-10(6-8-11)9-20-14-15-12-3-1-2-4-13(12)16-14/h1-8H,9H2,(H,15,16)
InChIKeyGQKNIBASRJXHPJ-UHFFFAOYSA-N
XLogP3.76
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methylsulfanyl]-1H-benzimidazole?
The IUPAC name of 2-[(4-nitrophenyl)methylsulfanyl]-1H-benzimidazole (CID 689422) is 2-[(4-nitrophenyl)methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 2-[(4-nitrophenyl)methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 2-[(4-nitrophenyl)methylsulfanyl]-1H-benzimidazole is O=[N+]([O-])c1ccc(CSc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 2-[(4-nitrophenyl)methylsulfanyl]-1H-benzimidazole?
The InChIKey is GQKNIBASRJXHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c18-17(19)11-7-5-10(6-8-11)9-20-14-15-12-3-1-2-4-13(12)16-14/h1-8H,9H2,(H,15,16).
What are the key properties of 2-[(4-nitrophenyl)methylsulfanyl]-1H-benzimidazole?
2-[(4-nitrophenyl)methylsulfanyl]-1H-benzimidazole has a molecular weight of 285.33 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 689422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).