3-benzyl-5-(3-nitrophenyl)-1H-benzimidazole-2-thione

C20H15N3O2S — CID 10383968

IUPAC3-benzyl-5-(3-nitrophenyl)-1H-benzimidazole-2-thione
SMILESO=[N+]([O-])c1cccc(-c2ccc3[nH]c(=S)n(Cc4ccccc4)c3c2)c1
InChIInChI=1S/C20H15N3O2S/c24-23(25)17-8-4-7-15(11-17)16-9-10-18-19(12-16)22(20(26)21-18)13-14-5-2-1-3-6-14/h1-12H,13H2,(H,21,26)
InChIKeyRZKXRZWOXZPSBJ-UHFFFAOYSA-N
MW361.43 g/mol
LogP5.32
Rot. Bonds4

About 3-benzyl-5-(3-nitrophenyl)-1H-benzimidazole-2-thione

3-benzyl-5-(3-nitrophenyl)-1H-benzimidazole-2-thione (PubChem CID 10383968) has the molecular formula C20H15N3O2S and a molecular weight of 361.43 g/mol. Its IUPAC name is 3-benzyl-5-(3-nitrophenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-benzyl-5-(3-nitrophenyl)-1H-benzimidazole-2-thione
PubChem CID10383968
Molecular FormulaC20H15N3O2S
Molecular Weight361.43 g/mol
Exact Mass361.09
IUPAC Name3-benzyl-5-(3-nitrophenyl)-1H-benzimidazole-2-thione
SMILESO=[N+]([O-])c1cccc(-c2ccc3[nH]c(=S)n(Cc4ccccc4)c3c2)c1
InChIInChI=1S/C20H15N3O2S/c24-23(25)17-8-4-7-15(11-17)16-9-10-18-19(12-16)22(20(26)21-18)13-14-5-2-1-3-6-14/h1-12H,13H2,(H,21,26)
InChIKeyRZKXRZWOXZPSBJ-UHFFFAOYSA-N
XLogP5.32
TPSA63.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.43
LogP ≤ 55.32
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-(3-nitrophenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 3-benzyl-5-(3-nitrophenyl)-1H-benzimidazole-2-thione (CID 10383968) is 3-benzyl-5-(3-nitrophenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-benzyl-5-(3-nitrophenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 3-benzyl-5-(3-nitrophenyl)-1H-benzimidazole-2-thione is O=[N+]([O-])c1cccc(-c2ccc3[nH]c(=S)n(Cc4ccccc4)c3c2)c1.
What is the InChIKey of 3-benzyl-5-(3-nitrophenyl)-1H-benzimidazole-2-thione?
The InChIKey is RZKXRZWOXZPSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2S/c24-23(25)17-8-4-7-15(11-17)16-9-10-18-19(12-16)22(20(26)21-18)13-14-5-2-1-3-6-14/h1-12H,13H2,(H,21,26).
What are the key properties of 3-benzyl-5-(3-nitrophenyl)-1H-benzimidazole-2-thione?
3-benzyl-5-(3-nitrophenyl)-1H-benzimidazole-2-thione has a molecular weight of 361.43 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(3-nitrophenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 10383968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).