1-benzyl-2-(2,4-dinitrophenyl)sulfanylimidazole

C16H12N4O4S — CID 2850095

IUPAC1-benzyl-2-(2,4-dinitrophenyl)sulfanylimidazole
SMILESO=[N+]([O-])c1ccc(Sc2nccn2Cc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H12N4O4S/c21-19(22)13-6-7-15(14(10-13)20(23)24)25-16-17-8-9-18(16)11-12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyCYDYZLAMHRNBAH-UHFFFAOYSA-N
MW356.36 g/mol
LogP3.90
Rot. Bonds6

About 1-benzyl-2-(2,4-dinitrophenyl)sulfanylimidazole

1-benzyl-2-(2,4-dinitrophenyl)sulfanylimidazole (PubChem CID 2850095) has the molecular formula C16H12N4O4S and a molecular weight of 356.36 g/mol. Its IUPAC name is 1-benzyl-2-(2,4-dinitrophenyl)sulfanylimidazole.

Molecular Properties

Compound Name1-benzyl-2-(2,4-dinitrophenyl)sulfanylimidazole
PubChem CID2850095
Molecular FormulaC16H12N4O4S
Molecular Weight356.36 g/mol
Exact Mass356.06
IUPAC Name1-benzyl-2-(2,4-dinitrophenyl)sulfanylimidazole
SMILESO=[N+]([O-])c1ccc(Sc2nccn2Cc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H12N4O4S/c21-19(22)13-6-7-15(14(10-13)20(23)24)25-16-17-8-9-18(16)11-12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyCYDYZLAMHRNBAH-UHFFFAOYSA-N
XLogP3.90
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-benzyl-2-(2,4-dinitrophenyl)sulfanylimidazole 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-benzyl-2-(2,4-dinitrophenyl)sulfanylimidazole?
The IUPAC name of 1-benzyl-2-(2,4-dinitrophenyl)sulfanylimidazole (CID 2850095) is 1-benzyl-2-(2,4-dinitrophenyl)sulfanylimidazole.
What is the SMILES notation for 1-benzyl-2-(2,4-dinitrophenyl)sulfanylimidazole?
The canonical SMILES for 1-benzyl-2-(2,4-dinitrophenyl)sulfanylimidazole is O=[N+]([O-])c1ccc(Sc2nccn2Cc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-benzyl-2-(2,4-dinitrophenyl)sulfanylimidazole?
The InChIKey is CYDYZLAMHRNBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4S/c21-19(22)13-6-7-15(14(10-13)20(23)24)25-16-17-8-9-18(16)11-12-4-2-1-3-5-12/h1-10H,11H2.
What are the key properties of 1-benzyl-2-(2,4-dinitrophenyl)sulfanylimidazole?
1-benzyl-2-(2,4-dinitrophenyl)sulfanylimidazole has a molecular weight of 356.36 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(2,4-dinitrophenyl)sulfanylimidazole is sourced from PubChem (CID 2850095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).