2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrobromide

C10H12BrN3O2S — CID 2936405

IUPAC2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrobromide
SMILESBr.O=[N+]([O-])c1ccc(CSC2=NCCN2)cc1
InChIInChI=1S/C10H11N3O2S.BrH/c14-13(15)9-3-1-8(2-4-9)7-16-10-11-5-6-12-10;/h1-4H,5-7H2,(H,11,12);1H
InChIKeyQQLGVYRAHCANBB-UHFFFAOYSA-N
MW318.20 g/mol
LogP2.37
Rot. Bonds3

About 2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrobromide

2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrobromide (PubChem CID 2936405) has the molecular formula C10H12BrN3O2S and a molecular weight of 318.20 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrobromide.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrobromide
PubChem CID2936405
Molecular FormulaC10H12BrN3O2S
Molecular Weight318.20 g/mol
Exact Mass316.98
IUPAC Name2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrobromide
SMILESBr.O=[N+]([O-])c1ccc(CSC2=NCCN2)cc1
InChIInChI=1S/C10H11N3O2S.BrH/c14-13(15)9-3-1-8(2-4-9)7-16-10-11-5-6-12-10;/h1-4H,5-7H2,(H,11,12);1H
InChIKeyQQLGVYRAHCANBB-UHFFFAOYSA-N
XLogP2.37
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrobromide 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 2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrobromide?
The IUPAC name of 2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrobromide (CID 2936405) is 2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrobromide.
What is the SMILES notation for 2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrobromide?
The canonical SMILES for 2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrobromide is Br.O=[N+]([O-])c1ccc(CSC2=NCCN2)cc1.
What is the InChIKey of 2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrobromide?
The InChIKey is QQLGVYRAHCANBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S.BrH/c14-13(15)9-3-1-8(2-4-9)7-16-10-11-5-6-12-10;/h1-4H,5-7H2,(H,11,12);1H.
What are the key properties of 2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrobromide?
2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrobromide has a molecular weight of 318.20 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrobromide is sourced from PubChem (CID 2936405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).